8-bromoisoquinoline;tert-butyl 2-(cyanomethyl)-4-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl prop-2-enoate;sulfane

C132H170BrN31O12S4 — CID 159015271

About 8-bromoisoquinoline;tert-butyl 2-(cyanomethyl)-4-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl prop-2-enoate;sulfane

8-bromoisoquinoline;tert-butyl 2-(cyanomethyl)-4-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl prop-2-enoate;sulfane (PubChem CID 159015271) has the molecular formula C132H170BrN31O12S4 and a molecular weight of 2591.19 g/mol. Its IUPAC name is 8-bromoisoquinoline;tert-butyl 2-(cyanomethyl)-4-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl prop-2-enoate;sulfane.

Molecular Properties

• Compound Name: 8-bromoisoquinoline;tert-butyl 2-(cyanomethyl)-4-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl prop-2-enoate;sulfane
• PubChem CID: 159015271
• Molecular Formula: C132H170BrN31O12S4
• Molecular Weight: 2591.19 g/mol
• Exact Mass: 2588.17
• IUPAC Name: 8-bromoisoquinoline;tert-butyl 2-(cyanomethyl)-4-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl prop-2-enoate;sulfane
• SMILES: Brc1cccc2ccncc12.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccncc24)C3)CC1CC#N.C=CC(=O)OC(=O)C=C.CN1CCC[C@H]1COc1nc2c(c(N3CCCC(CC#N)C3)n1)CCN(c1cccc3ccncc13)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)C(CC#N)C3)n1)CCN(c1cccc3ccncc13)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)C(CC#N)C3)n1)CCNC2.S.S.S.S
• InChI: InChI=1S/C33H42N8O3.C31H36N8O2.C29H35N7O.C24H37N7O3.C9H6BrN.C6H6O3.4H2S/c1-33(2,3)44-32(42)41-18-17-40(20-24(41)10-13-34)30-26-12-16-39(29-9-5-7-23-11-14-35-19-27(23)29)21-28(26)36-31(37-30)43-22-25-8-6-15-38(25)4;1-3-29(40)39-17-16-38(19-23(39)9-12-32)30-25-11-15-37(28-8-4-6-22-10-13-33-18-26(22)28)20-27(25)34-31(35-30)41-21-24-7-5-14-36(24)2;1-34-14-4-7-23(34)20-37-29-32-26-19-35(27-8-2-6-22-10-13-31-17-25(22)27)16-11-24(26)28(33-29)36-15-3-5-21(18-36)9-12-30;1-24(2,3)34-23(32)31-13-12-30(15-17(31)7-9-25)21-19-8-10-26-14-20(19)27-22(28-21)33-16-18-6-5-11-29(18)4;10-9-3-1-2-7-4-5-11-6-8(7)9;1-3-5(7)9-6(8)4-2;;;;/h5,7,9,11,14,19,24-25H,6,8,10,12,15-18,20-22H2,1-4H3;3-4,6,8,10,13,18,23-24H,1,5,7,9,11,14-17,19-21H2,2H3;2,6,8,10,13,17,21,23H,3-5,7,9,11,14-16,18-20H2,1H3;17-18,26H,5-8,10-16H2,1-4H3;1-6H;3-4H,1-2H2;4*1H2/t24?,25-;23?,24-;21?,23-;17?,18-;;;;;;/m0000....../s1
• InChIKey: JSZVEGXNXUIFCU-BDAWIFGTSA-N
• XLogP: 17.58
• TPSA: 457.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 40
• Rotatable Bonds: 26
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2591.19
LogP ≤ 5	17.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	40

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'}

Frequently Asked Questions

What is the IUPAC name of 8-bromoisoquinoline;tert-butyl 2-(cyanomethyl)-4-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl prop-2-enoate;sulfane?

The IUPAC name of 8-bromoisoquinoline;tert-butyl 2-(cyanomethyl)-4-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl prop-2-enoate;sulfane (CID 159015271) is 8-bromoisoquinoline;tert-butyl 2-(cyanomethyl)-4-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl prop-2-enoate;sulfane.

What is the SMILES notation for 8-bromoisoquinoline;tert-butyl 2-(cyanomethyl)-4-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl prop-2-enoate;sulfane?

The canonical SMILES for 8-bromoisoquinoline;tert-butyl 2-(cyanomethyl)-4-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl prop-2-enoate;sulfane is Brc1cccc2ccncc12.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccncc24)C3)CC1CC#N.C=CC(=O)OC(=O)C=C.CN1CCC[C@H]1COc1nc2c(c(N3CCCC(CC#N)C3)n1)CCN(c1cccc3ccncc13)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)C(CC#N)C3)n1)CCN(c1cccc3ccncc13)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)C(CC#N)C3)n1)CCNC2.S.S.S.S.

What is the InChIKey of 8-bromoisoquinoline;tert-butyl 2-(cyanomethyl)-4-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl prop-2-enoate;sulfane?

The InChIKey is JSZVEGXNXUIFCU-BDAWIFGTSA-N. The full InChI is InChI=1S/C33H42N8O3.C31H36N8O2.C29H35N7O.C24H37N7O3.C9H6BrN.C6H6O3.4H2S/c1-33(2,3)44-32(42)41-18-17-40(20-24(41)10-13-34)30-26-12-16-39(29-9-5-7-23-11-14-35-19-27(23)29)21-28(26)36-31(37-30)43-22-25-8-6-15-38(25)4;1-3-29(40)39-17-16-38(19-23(39)9-12-32)30-25-11-15-37(28-8-4-6-22-10-13-33-18-26(22)28)20-27(25)34-31(35-30)41-21-24-7-5-14-36(24)2;1-34-14-4-7-23(34)20-37-29-32-26-19-35(27-8-2-6-22-10-13-31-17-25(22)27)16-11-24(26)28(33-29)36-15-3-5-21(18-36)9-12-30;1-24(2,3)34-23(32)31-13-12-30(15-17(31)7-9-25)21-19-8-10-26-14-20(19)27-22(28-21)33-16-18-6-5-11-29(18)4;10-9-3-1-2-7-4-5-11-6-8(7)9;1-3-5(7)9-6(8)4-2;;;;/h5,7,9,11,14,19,24-25H,6,8,10,12,15-18,20-22H2,1-4H3;3-4,6,8,10,13,18,23-24H,1,5,7,9,11,14-17,19-21H2,2H3;2,6,8,10,13,17,21,23H,3-5,7,9,11,14-16,18-20H2,1H3;17-18,26H,5-8,10-16H2,1-4H3;1-6H;3-4H,1-2H2;4*1H2/t24?,25-;23?,24-;21?,23-;17?,18-;;;;;;/m0000....../s1.

What are the key properties of 8-bromoisoquinoline;tert-butyl 2-(cyanomethyl)-4-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl prop-2-enoate;sulfane?

8-bromoisoquinoline;tert-butyl 2-(cyanomethyl)-4-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl prop-2-enoate;sulfane has a molecular weight of 2591.19 g/mol, XLogP of 17.58, 26 rotatable bonds, 1 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromoisoquinoline;tert-butyl 2-(cyanomethyl)-4-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-isoquinolin-8-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl prop-2-enoate;sulfane is sourced from PubChem (CID 159015271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).