1-[3-[2-butan-2-yloxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxy-6-methylnaphthalen-1-yl)-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-(1H-indazol-4-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C92H115N19O8 — CID 160967334

About 1-[3-[2-butan-2-yloxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxy-6-methylnaphthalen-1-yl)-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-(1H-indazol-4-yl)-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-[3-[2-butan-2-yloxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxy-6-methylnaphthalen-1-yl)-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-(1H-indazol-4-yl)-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 160967334) has the molecular formula C92H115N19O8 and a molecular weight of 1615.06 g/mol. Its IUPAC name is 1-[3-[2-butan-2-yloxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxy-6-methylnaphthalen-1-yl)-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-(1H-indazol-4-yl)-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-[3-[2-butan-2-yloxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxy-6-methylnaphthalen-1-yl)-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-(1H-indazol-4-yl)-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: 160967334
• Molecular Formula: C92H115N19O8
• Molecular Weight: 1615.06 g/mol
• Exact Mass: 1613.92
• IUPAC Name: 1-[3-[2-butan-2-yloxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxy-6-methylnaphthalen-1-yl)-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-(1H-indazol-4-yl)-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)N1C2CCC1CN(c1nc(OC(C)CC)nc3c1CCN(c1cc(O)cc4ccccc14)C3)C2.C=CC(=O)N1CCN(c2nc(OCCCN3CCCCC3)nc3c2CCN(c2cc(O)cc4cc(C)ccc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OCCCN3CCCCC3)nc3c2CCN(c2cccc4[nH]ncc24)C3)CC1
• InChI: InChI=1S/C33H42N6O3.C30H35N5O3.C29H38N8O2/c1-3-31(41)37-15-17-38(18-16-37)32-28-10-14-39(30-22-26(40)21-25-20-24(2)8-9-27(25)30)23-29(28)34-33(35-32)42-19-7-13-36-11-5-4-6-12-36;1-4-19(3)38-30-31-26-18-33(27-15-23(36)14-20-8-6-7-9-24(20)27)13-12-25(26)29(32-30)34-16-21-10-11-22(17-34)35(21)28(37)5-2;1-2-27(38)35-15-17-36(18-16-35)28-22-10-14-37(26-9-6-8-24-23(26)20-30-33-24)21-25(22)31-29(32-28)39-19-7-13-34-11-4-3-5-12-34/h3,8-9,20-22,40H,1,4-7,10-19,23H2,2H3;5-9,14-15,19,21-22,36H,2,4,10-13,16-18H2,1,3H3;2,6,8-9,20H,1,3-5,7,10-19,21H2,(H,30,33)
• InChIKey: SXUJUKKBOSPMAV-UHFFFAOYSA-N
• XLogP: 11.74
• TPSA: 261.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1615.06
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

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-[3-[2-butan-2-yloxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxy-6-methylnaphthalen-1-yl)-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-(1H-indazol-4-yl)-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-[3-[2-butan-2-yloxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxy-6-methylnaphthalen-1-yl)-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-(1H-indazol-4-yl)-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 160967334) is 1-[3-[2-butan-2-yloxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxy-6-methylnaphthalen-1-yl)-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-(1H-indazol-4-yl)-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-[3-[2-butan-2-yloxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxy-6-methylnaphthalen-1-yl)-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-(1H-indazol-4-yl)-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-[3-[2-butan-2-yloxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxy-6-methylnaphthalen-1-yl)-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-(1H-indazol-4-yl)-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)N1C2CCC1CN(c1nc(OC(C)CC)nc3c1CCN(c1cc(O)cc4ccccc14)C3)C2.C=CC(=O)N1CCN(c2nc(OCCCN3CCCCC3)nc3c2CCN(c2cc(O)cc4cc(C)ccc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OCCCN3CCCCC3)nc3c2CCN(c2cccc4[nH]ncc24)C3)CC1.

What is the InChIKey of 1-[3-[2-butan-2-yloxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxy-6-methylnaphthalen-1-yl)-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-(1H-indazol-4-yl)-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 SXUJUKKBOSPMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O3.C30H35N5O3.C29H38N8O2/c1-3-31(41)37-15-17-38(18-16-37)32-28-10-14-39(30-22-26(40)21-25-20-24(2)8-9-27(25)30)23-29(28)34-33(35-32)42-19-7-13-36-11-5-4-6-12-36;1-4-19(3)38-30-31-26-18-33(27-15-23(36)14-20-8-6-7-9-24(20)27)13-12-25(26)29(32-30)34-16-21-10-11-22(17-34)35(21)28(37)5-2;1-2-27(38)35-15-17-36(18-16-35)28-22-10-14-37(26-9-6-8-24-23(26)20-30-33-24)21-25(22)31-29(32-28)39-19-7-13-34-11-4-3-5-12-34/h3,8-9,20-22,40H,1,4-7,10-19,23H2,2H3;5-9,14-15,19,21-22,36H,2,4,10-13,16-18H2,1,3H3;2,6,8-9,20H,1,3-5,7,10-19,21H2,(H,30,33).

What are the key properties of 1-[3-[2-butan-2-yloxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxy-6-methylnaphthalen-1-yl)-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-(1H-indazol-4-yl)-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-[3-[2-butan-2-yloxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxy-6-methylnaphthalen-1-yl)-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-(1H-indazol-4-yl)-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 1615.06 g/mol, XLogP of 11.74, 22 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-butan-2-yloxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxy-6-methylnaphthalen-1-yl)-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-(1H-indazol-4-yl)-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 160967334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).