N-[8-[4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]octyl]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide

C49H66N8O4 — CID 174178791

About N-[8-[4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]octyl]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide

N-[8-[4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]octyl]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 174178791) has the molecular formula C49H66N8O4 and a molecular weight of 831.12 g/mol. Its IUPAC name is N-[8-[4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]octyl]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

• Compound Name: N-[8-[4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]octyl]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide
• PubChem CID: 174178791
• Molecular Formula: C49H66N8O4
• Molecular Weight: 831.12 g/mol
• Exact Mass: 830.52
• IUPAC Name: N-[8-[4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]octyl]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide
• SMILES: COc1cc(N2CCN(CCCCCCCCNC(=O)C3(C)CC4CC(C)CC(C4)C3)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C4CC4)c3)c2n1
• InChI: InChI=1S/C49H66N8O4/c1-33-24-35-27-36(25-33)31-49(3,30-35)47(60)50-18-9-7-5-6-8-10-19-55-20-22-56(23-21-55)39-16-17-42(43(29-39)61-4)53-48-51-32-41-34(2)26-44(58)57(45(41)54-48)40-13-11-12-38(28-40)52-46(59)37-14-15-37/h11-13,16-17,26,28-29,32-33,35-37H,5-10,14-15,18-25,27,30-31H2,1-4H3,(H,50,60)(H,52,59)(H,51,53,54)
• InChIKey: ZAUNVYFOZNJZNF-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 133.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.12
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[8-[4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]octyl]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide?

The IUPAC name of N-[8-[4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]octyl]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide (CID 174178791) is N-[8-[4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]octyl]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide.

What is the SMILES notation for N-[8-[4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]octyl]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide?

The canonical SMILES for N-[8-[4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]octyl]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide is COc1cc(N2CCN(CCCCCCCCNC(=O)C3(C)CC4CC(C)CC(C4)C3)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C4CC4)c3)c2n1.

What is the InChIKey of N-[8-[4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]octyl]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide?

The InChIKey is ZAUNVYFOZNJZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H66N8O4/c1-33-24-35-27-36(25-33)31-49(3,30-35)47(60)50-18-9-7-5-6-8-10-19-55-20-22-56(23-21-55)39-16-17-42(43(29-39)61-4)53-48-51-32-41-34(2)26-44(58)57(45(41)54-48)40-13-11-12-38(28-40)52-46(59)37-14-15-37/h11-13,16-17,26,28-29,32-33,35-37H,5-10,14-15,18-25,27,30-31H2,1-4H3,(H,50,60)(H,52,59)(H,51,53,54).

What are the key properties of N-[8-[4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]octyl]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide?

N-[8-[4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]octyl]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 831.12 g/mol, XLogP of 8.62, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-[4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]octyl]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 174178791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).