tert-butyl 4-[7-(3-methoxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[7-(3-hydroxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;7-(3-methoxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(3-methoxy-2-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate

C137H180F3N23O19S — CID 158762452

About tert-butyl 4-[7-(3-methoxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[7-(3-hydroxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;7-(3-methoxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(3-methoxy-2-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate

tert-butyl 4-[7-(3-methoxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[7-(3-hydroxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;7-(3-methoxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(3-methoxy-2-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate (PubChem CID 158762452) has the molecular formula C137H180F3N23O19S and a molecular weight of 2542.15 g/mol. Its IUPAC name is tert-butyl 4-[7-(3-methoxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[7-(3-hydroxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;7-(3-methoxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(3-methoxy-2-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-(3-methoxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[7-(3-hydroxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;7-(3-methoxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(3-methoxy-2-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate
• PubChem CID: 158762452
• Molecular Formula: C137H180F3N23O19S
• Molecular Weight: 2542.15 g/mol
• Exact Mass: 2540.35
• IUPAC Name: tert-butyl 4-[7-(3-methoxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[7-(3-hydroxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;7-(3-methoxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(3-methoxy-2-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate
• SMILES: C.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C)c(O)cc4ccccc24)C3)CC1.C=CC(=O)OC(=O)C=C.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)CCNC2.COc1cc2ccccc2c(N2CCc3c(nc(OC[C@@H]4CCCN4C)nc3N3CCCCC3)C2)c1C.COc1cc2ccccc2c(N2CCc3c(nc(OC[C@@H]4CCCN4C)nc3N3CCN(C(=O)OC(C)(C)C)CC3)C2)c1C.COc1cc2ccccc2c(OS(=O)(=O)C(F)(F)F)c1C
• InChI: InChI=1S/C34H46N6O4.C31H38N6O3.C30H39N5O2.C22H36N6O3.C13H11F3O4S.C6H6O3.CH4/c1-23-29(42-6)20-24-10-7-8-12-26(24)30(23)40-15-13-27-28(21-40)35-32(43-22-25-11-9-14-37(25)5)36-31(27)38-16-18-39(19-17-38)33(41)44-34(2,3)4;1-4-28(39)35-14-16-36(17-15-35)30-25-11-13-37(29-21(2)27(38)18-22-8-5-6-10-24(22)29)19-26(25)32-31(33-30)40-20-23-9-7-12-34(23)3;1-21-27(36-3)18-22-10-5-6-12-24(22)28(21)35-17-13-25-26(19-35)31-30(37-20-23-11-9-14-33(23)2)32-29(25)34-15-7-4-8-16-34;1-22(2,3)31-21(29)28-12-10-27(11-13-28)19-17-7-8-23-14-18(17)24-20(25-19)30-15-16-6-5-9-26(16)4;1-8-11(19-2)7-9-5-3-4-6-10(9)12(8)20-21(17,18)13(14,15)16;1-3-5(7)9-6(8)4-2;/h7-8,10,12,20,25H,9,11,13-19,21-22H2,1-6H3;4-6,8,10,18,23,38H,1,7,9,11-17,19-20H2,2-3H3;5-6,10,12,18,23H,4,7-9,11,13-17,19-20H2,1-3H3;16,23H,5-15H2,1-4H3;3-7H,1-2H3;3-4H,1-2H2;1H4/t25-;2*23-;16-;;;/m0000.../s1
• InChIKey: IOVORVBNRXFPHE-BHCYFHECSA-N
• XLogP: 19.63
• TPSA: 401.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 39
• Rotatable Bonds: 27
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2542.15
LogP ≤ 5	19.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(3-methoxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[7-(3-hydroxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;7-(3-methoxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(3-methoxy-2-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate?

The IUPAC name of tert-butyl 4-[7-(3-methoxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[7-(3-hydroxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;7-(3-methoxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(3-methoxy-2-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate (CID 158762452) is tert-butyl 4-[7-(3-methoxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[7-(3-hydroxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;7-(3-methoxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(3-methoxy-2-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate.

What is the SMILES notation for tert-butyl 4-[7-(3-methoxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[7-(3-hydroxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;7-(3-methoxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(3-methoxy-2-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate?

The canonical SMILES for tert-butyl 4-[7-(3-methoxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[7-(3-hydroxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;7-(3-methoxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(3-methoxy-2-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate is C.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C)c(O)cc4ccccc24)C3)CC1.C=CC(=O)OC(=O)C=C.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)CCNC2.COc1cc2ccccc2c(N2CCc3c(nc(OC[C@@H]4CCCN4C)nc3N3CCCCC3)C2)c1C.COc1cc2ccccc2c(N2CCc3c(nc(OC[C@@H]4CCCN4C)nc3N3CCN(C(=O)OC(C)(C)C)CC3)C2)c1C.COc1cc2ccccc2c(OS(=O)(=O)C(F)(F)F)c1C.

What is the InChIKey of tert-butyl 4-[7-(3-methoxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[7-(3-hydroxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;7-(3-methoxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(3-methoxy-2-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate?

The InChIKey is IOVORVBNRXFPHE-BHCYFHECSA-N. The full InChI is InChI=1S/C34H46N6O4.C31H38N6O3.C30H39N5O2.C22H36N6O3.C13H11F3O4S.C6H6O3.CH4/c1-23-29(42-6)20-24-10-7-8-12-26(24)30(23)40-15-13-27-28(21-40)35-32(43-22-25-11-9-14-37(25)5)36-31(27)38-16-18-39(19-17-38)33(41)44-34(2,3)4;1-4-28(39)35-14-16-36(17-15-35)30-25-11-13-37(29-21(2)27(38)18-22-8-5-6-10-24(22)29)19-26(25)32-31(33-30)40-20-23-9-7-12-34(23)3;1-21-27(36-3)18-22-10-5-6-12-24(22)28(21)35-17-13-25-26(19-35)31-30(37-20-23-11-9-14-33(23)2)32-29(25)34-15-7-4-8-16-34;1-22(2,3)31-21(29)28-12-10-27(11-13-28)19-17-7-8-23-14-18(17)24-20(25-19)30-15-16-6-5-9-26(16)4;1-8-11(19-2)7-9-5-3-4-6-10(9)12(8)20-21(17,18)13(14,15)16;1-3-5(7)9-6(8)4-2;/h7-8,10,12,20,25H,9,11,13-19,21-22H2,1-6H3;4-6,8,10,18,23,38H,1,7,9,11-17,19-20H2,2-3H3;5-6,10,12,18,23H,4,7-9,11,13-17,19-20H2,1-3H3;16,23H,5-15H2,1-4H3;3-7H,1-2H3;3-4H,1-2H2;1H4/t25-;2*23-;16-;;;/m0000.../s1.

What are the key properties of tert-butyl 4-[7-(3-methoxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[7-(3-hydroxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;7-(3-methoxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(3-methoxy-2-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate?

tert-butyl 4-[7-(3-methoxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[7-(3-hydroxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;7-(3-methoxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(3-methoxy-2-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate has a molecular weight of 2542.15 g/mol, XLogP of 19.63, 27 rotatable bonds, 2 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-(3-methoxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[7-(3-hydroxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;7-(3-methoxy-2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(3-methoxy-2-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate is sourced from PubChem (CID 158762452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).