1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]-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-[(1-methylpyrrolidin-3-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[5-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

C91H113F3N18O10 — CID 157170638

About 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]-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-[(1-methylpyrrolidin-3-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[5-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-[7-(3-hydroxynaphthalen-1-yl)-2-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]-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-[(1-methylpyrrolidin-3-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[5-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 157170638) has the molecular formula C91H113F3N18O10 and a molecular weight of 1676.01 g/mol. Its IUPAC name is 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]-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-[(1-methylpyrrolidin-3-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[5-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-[7-(3-hydroxynaphthalen-1-yl)-2-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]-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-[(1-methylpyrrolidin-3-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[5-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: 157170638
• Molecular Formula: C91H113F3N18O10
• Molecular Weight: 1676.01 g/mol
• Exact Mass: 1674.88
• IUPAC Name: 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]-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-[(1-methylpyrrolidin-3-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[5-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(OCC3CCN(C)C3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OCCCN3CCCCC3)nc3c2CCN(c2cc(O)ccc2OC(F)(F)F)C3)CC1.C=CC(=O)N1CCN(c2nc(OCCN3CCCC[C@@H]3C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
• InChI: InChI=1S/C32H40N6O3.C30H36N6O3.C29H37F3N6O4/c1-3-30(40)36-14-16-37(17-15-36)31-27-11-13-38(29-21-25(39)20-24-9-4-5-10-26(24)29)22-28(27)33-32(34-31)41-19-18-35-12-7-6-8-23(35)2;1-3-28(38)34-12-14-35(15-13-34)29-25-9-11-36(27-17-23(37)16-22-6-4-5-7-24(22)27)19-26(25)31-30(32-29)39-20-21-8-10-33(2)18-21;1-2-26(40)36-14-16-37(17-15-36)27-22-9-13-38(24-19-21(39)7-8-25(24)42-29(30,31)32)20-23(22)33-28(34-27)41-18-6-12-35-10-4-3-5-11-35/h3-5,9-10,20-21,23,39H,1,6-8,11-19,22H2,2H3;3-7,16-17,21,37H,1,8-15,18-20H2,2H3;2,7-8,19,39H,1,3-6,9-18,20H2/t23-;;/m0../s1
• InChIKey: ANKPQPWIBNJOJP-IFUPQEAVSA-N
• XLogP: 10.78
• TPSA: 265.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1676.01
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]-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-[(1-methylpyrrolidin-3-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[5-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-[7-(3-hydroxynaphthalen-1-yl)-2-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]-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-[(1-methylpyrrolidin-3-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[5-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 157170638) is 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]-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-[(1-methylpyrrolidin-3-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[5-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-[7-(3-hydroxynaphthalen-1-yl)-2-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]-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-[(1-methylpyrrolidin-3-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[5-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-[7-(3-hydroxynaphthalen-1-yl)-2-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]-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-[(1-methylpyrrolidin-3-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[5-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(OCC3CCN(C)C3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OCCCN3CCCCC3)nc3c2CCN(c2cc(O)ccc2OC(F)(F)F)C3)CC1.C=CC(=O)N1CCN(c2nc(OCCN3CCCC[C@@H]3C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.

What is the InChIKey of 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]-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-[(1-methylpyrrolidin-3-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[5-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 ANKPQPWIBNJOJP-IFUPQEAVSA-N. The full InChI is InChI=1S/C32H40N6O3.C30H36N6O3.C29H37F3N6O4/c1-3-30(40)36-14-16-37(17-15-36)31-27-11-13-38(29-21-25(39)20-24-9-4-5-10-26(24)29)22-28(27)33-32(34-31)41-19-18-35-12-7-6-8-23(35)2;1-3-28(38)34-12-14-35(15-13-34)29-25-9-11-36(27-17-23(37)16-22-6-4-5-7-24(22)27)19-26(25)31-30(32-29)39-20-21-8-10-33(2)18-21;1-2-26(40)36-14-16-37(17-15-36)27-22-9-13-38(24-19-21(39)7-8-25(24)42-29(30,31)32)20-23(22)33-28(34-27)41-18-6-12-35-10-4-3-5-11-35/h3-5,9-10,20-21,23,39H,1,6-8,11-19,22H2,2H3;3-7,16-17,21,37H,1,8-15,18-20H2,2H3;2,7-8,19,39H,1,3-6,9-18,20H2/t23-;;/m0../s1.

What are the key properties of 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]-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-[(1-methylpyrrolidin-3-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[5-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-[7-(3-hydroxynaphthalen-1-yl)-2-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]-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-[(1-methylpyrrolidin-3-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[5-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 1676.01 g/mol, XLogP of 10.78, 22 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]-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-[(1-methylpyrrolidin-3-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[5-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 157170638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).