N-[3-[2-[2-methoxy-4-[4-[12-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]dodecyl]piperazin-1-yl]anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]-2,2-dimethylpropanamide

C53H74N8O4 — CID 174178584

About N-[3-[2-[2-methoxy-4-[4-[12-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]dodecyl]piperazin-1-yl]anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]-2,2-dimethylpropanamide

N-[3-[2-[2-methoxy-4-[4-[12-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]dodecyl]piperazin-1-yl]anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]-2,2-dimethylpropanamide (PubChem CID 174178584) has the molecular formula C53H74N8O4 and a molecular weight of 887.23 g/mol. Its IUPAC name is N-[3-[2-[2-methoxy-4-[4-[12-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]dodecyl]piperazin-1-yl]anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-methoxy-4-[4-[12-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]dodecyl]piperazin-1-yl]anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]-2,2-dimethylpropanamide
• PubChem CID: 174178584
• Molecular Formula: C53H74N8O4
• Molecular Weight: 887.23 g/mol
• Exact Mass: 886.58
• IUPAC Name: N-[3-[2-[2-methoxy-4-[4-[12-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]dodecyl]piperazin-1-yl]anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]-2,2-dimethylpropanamide
• SMILES: COc1cc(N2CCN(CCCCCCCCCCCCNC(=O)CC34CC5CC(CC3C5)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C(C)(C)C)c3)c2n1
• InChI: InChI=1S/C53H74N8O4/c1-37-27-48(63)61(43-18-16-17-41(31-43)56-50(64)52(2,3)4)49-44(37)36-55-51(58-49)57-45-20-19-42(32-46(45)65-5)60-25-23-59(24-26-60)22-15-13-11-9-7-6-8-10-12-14-21-54-47(62)35-53-33-38-28-39(34-53)30-40(53)29-38/h16-20,27,31-32,36,38-40H,6-15,21-26,28-30,33-35H2,1-5H3,(H,54,62)(H,56,64)(H,55,57,58)
• InChIKey: TXCZEKFAPAAOLZ-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 133.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.23
LogP ≤ 5	10.18
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-[3-[2-[2-methoxy-4-[4-[12-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]dodecyl]piperazin-1-yl]anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[3-[2-[2-methoxy-4-[4-[12-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]dodecyl]piperazin-1-yl]anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]-2,2-dimethylpropanamide (CID 174178584) is N-[3-[2-[2-methoxy-4-[4-[12-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]dodecyl]piperazin-1-yl]anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[3-[2-[2-methoxy-4-[4-[12-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]dodecyl]piperazin-1-yl]anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[3-[2-[2-methoxy-4-[4-[12-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]dodecyl]piperazin-1-yl]anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]-2,2-dimethylpropanamide is COc1cc(N2CCN(CCCCCCCCCCCCNC(=O)CC34CC5CC(CC3C5)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C(C)(C)C)c3)c2n1.

What is the InChIKey of N-[3-[2-[2-methoxy-4-[4-[12-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]dodecyl]piperazin-1-yl]anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]-2,2-dimethylpropanamide?

The InChIKey is TXCZEKFAPAAOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H74N8O4/c1-37-27-48(63)61(43-18-16-17-41(31-43)56-50(64)52(2,3)4)49-44(37)36-55-51(58-49)57-45-20-19-42(32-46(45)65-5)60-25-23-59(24-26-60)22-15-13-11-9-7-6-8-10-12-14-21-54-47(62)35-53-33-38-28-39(34-53)30-40(53)29-38/h16-20,27,31-32,36,38-40H,6-15,21-26,28-30,33-35H2,1-5H3,(H,54,62)(H,56,64)(H,55,57,58).

What are the key properties of N-[3-[2-[2-methoxy-4-[4-[12-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]dodecyl]piperazin-1-yl]anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]-2,2-dimethylpropanamide?

N-[3-[2-[2-methoxy-4-[4-[12-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]dodecyl]piperazin-1-yl]anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 887.23 g/mol, XLogP of 10.18, 21 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-methoxy-4-[4-[12-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]dodecyl]piperazin-1-yl]anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 174178584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).