1-[4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane;1-[4-[7-(5-hydroxy-2-methylphenyl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[3-(methoxymethylamino)butoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[4-hydroxy-2-(trifluoromethoxy)phenyl]-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C123H161F3N24O14 — CID 159440936

About 1-[4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane;1-[4-[7-(5-hydroxy-2-methylphenyl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[3-(methoxymethylamino)butoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[4-hydroxy-2-(trifluoromethoxy)phenyl]-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane;1-[4-[7-(5-hydroxy-2-methylphenyl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[3-(methoxymethylamino)butoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[4-hydroxy-2-(trifluoromethoxy)phenyl]-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 159440936) has the molecular formula C123H161F3N24O14 and a molecular weight of 2256.79 g/mol. Its IUPAC name is 1-[4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane;1-[4-[7-(5-hydroxy-2-methylphenyl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[3-(methoxymethylamino)butoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[4-hydroxy-2-(trifluoromethoxy)phenyl]-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane;1-[4-[7-(5-hydroxy-2-methylphenyl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[3-(methoxymethylamino)butoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[4-hydroxy-2-(trifluoromethoxy)phenyl]-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 159440936
• Molecular Formula: C123H161F3N24O14
• Molecular Weight: 2256.79 g/mol
• Exact Mass: 2255.26
• IUPAC Name: 1-[4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane;1-[4-[7-(5-hydroxy-2-methylphenyl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[3-(methoxymethylamino)butoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[4-hydroxy-2-(trifluoromethoxy)phenyl]-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCCC(C)NCOC)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OCCCN3CCCCC3)nc3c2CCN(c2cc(O)ccc2C)C3)CC1.C=CC(=O)N1CCN(c2nc(OCCCN3CCCCC3)nc3c2CCN(c2ccc(O)cc2OC(F)(F)F)C3)CC1.C=CC(=O)N1CCN(c2nc(OCCCN3C[C@H]4CC[C@@H]3C4)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.CC
• InChI: InChI=1S/C33H40N6O3.C30H38N6O4.C29H37F3N6O4.C29H40N6O3.C2H6/c1-2-31(41)36-13-15-37(16-14-36)32-28-10-12-39(30-20-26(40)19-24-6-3-4-7-27(24)30)22-29(28)34-33(35-32)42-17-5-11-38-21-23-8-9-25(38)18-23;1-4-28(38)34-12-14-35(15-13-34)29-25-9-11-36(27-18-23(37)17-22-7-5-6-8-24(22)27)19-26(25)32-30(33-29)40-16-10-21(2)31-20-39-3;1-2-26(40)36-14-16-37(17-15-36)27-22-9-13-38(24-8-7-21(39)19-25(24)42-29(30,31)32)20-23(22)33-28(34-27)41-18-6-12-35-10-4-3-5-11-35;1-3-27(37)33-15-17-34(18-16-33)28-24-10-14-35(26-20-23(36)9-8-22(26)2)21-25(24)30-29(31-28)38-19-7-13-32-11-5-4-6-12-32;1-2/h2-4,6-7,19-20,23,25,40H,1,5,8-18,21-22H2;4-8,17-18,21,31,37H,1,9-16,19-20H2,2-3H3;2,7-8,19,39H,1,3-6,9-18,20H2;3,8-9,20,36H,1,4-7,10-19,21H2,2H3;1-2H3/t23-,25+;;;;/m0..../s1
• InChIKey: LSDXLLSTZZRXBI-ONLHHZEHSA-N
• XLogP: 14.97
• TPSA: 368.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 35
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2256.79
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane;1-[4-[7-(5-hydroxy-2-methylphenyl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[3-(methoxymethylamino)butoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[4-hydroxy-2-(trifluoromethoxy)phenyl]-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane;1-[4-[7-(5-hydroxy-2-methylphenyl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[3-(methoxymethylamino)butoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[4-hydroxy-2-(trifluoromethoxy)phenyl]-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 159440936) is 1-[4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane;1-[4-[7-(5-hydroxy-2-methylphenyl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[3-(methoxymethylamino)butoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[4-hydroxy-2-(trifluoromethoxy)phenyl]-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane;1-[4-[7-(5-hydroxy-2-methylphenyl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[3-(methoxymethylamino)butoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[4-hydroxy-2-(trifluoromethoxy)phenyl]-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane;1-[4-[7-(5-hydroxy-2-methylphenyl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[3-(methoxymethylamino)butoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[4-hydroxy-2-(trifluoromethoxy)phenyl]-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCCC(C)NCOC)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OCCCN3CCCCC3)nc3c2CCN(c2cc(O)ccc2C)C3)CC1.C=CC(=O)N1CCN(c2nc(OCCCN3CCCCC3)nc3c2CCN(c2ccc(O)cc2OC(F)(F)F)C3)CC1.C=CC(=O)N1CCN(c2nc(OCCCN3C[C@H]4CC[C@@H]3C4)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.CC.

What is the InChIKey of 1-[4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane;1-[4-[7-(5-hydroxy-2-methylphenyl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[3-(methoxymethylamino)butoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[4-hydroxy-2-(trifluoromethoxy)phenyl]-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is LSDXLLSTZZRXBI-ONLHHZEHSA-N. The full InChI is InChI=1S/C33H40N6O3.C30H38N6O4.C29H37F3N6O4.C29H40N6O3.C2H6/c1-2-31(41)36-13-15-37(16-14-36)32-28-10-12-39(30-20-26(40)19-24-6-3-4-7-27(24)30)22-29(28)34-33(35-32)42-17-5-11-38-21-23-8-9-25(38)18-23;1-4-28(38)34-12-14-35(15-13-34)29-25-9-11-36(27-18-23(37)17-22-7-5-6-8-24(22)27)19-26(25)32-30(33-29)40-16-10-21(2)31-20-39-3;1-2-26(40)36-14-16-37(17-15-36)27-22-9-13-38(24-8-7-21(39)19-25(24)42-29(30,31)32)20-23(22)33-28(34-27)41-18-6-12-35-10-4-3-5-11-35;1-3-27(37)33-15-17-34(18-16-33)28-24-10-14-35(26-20-23(36)9-8-22(26)2)21-25(24)30-29(31-28)38-19-7-13-32-11-5-4-6-12-32;1-2/h2-4,6-7,19-20,23,25,40H,1,5,8-18,21-22H2;4-8,17-18,21,31,37H,1,9-16,19-20H2,2-3H3;2,7-8,19,39H,1,3-6,9-18,20H2;3,8-9,20,36H,1,4-7,10-19,21H2,2H3;1-2H3/t23-,25+;;;;/m0..../s1.

What are the key properties of 1-[4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane;1-[4-[7-(5-hydroxy-2-methylphenyl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[3-(methoxymethylamino)butoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[4-hydroxy-2-(trifluoromethoxy)phenyl]-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane;1-[4-[7-(5-hydroxy-2-methylphenyl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[3-(methoxymethylamino)butoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[4-hydroxy-2-(trifluoromethoxy)phenyl]-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 2256.79 g/mol, XLogP of 14.97, 35 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane;1-[4-[7-(5-hydroxy-2-methylphenyl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[3-(methoxymethylamino)butoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[4-hydroxy-2-(trifluoromethoxy)phenyl]-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159440936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).