N-[4-[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]cyclohexyl]cyclopropanecarboxamide

C52H76N8O4 — CID 174178833

About N-[4-[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]cyclohexyl]cyclopropanecarboxamide

N-[4-[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]cyclohexyl]cyclopropanecarboxamide (PubChem CID 174178833) has the molecular formula C52H76N8O4 and a molecular weight of 877.23 g/mol. Its IUPAC name is N-[4-[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]cyclohexyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[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]cyclohexyl]cyclopropanecarboxamide
• PubChem CID: 174178833
• Molecular Formula: C52H76N8O4
• Molecular Weight: 877.23 g/mol
• Exact Mass: 876.60
• IUPAC Name: N-[4-[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]cyclohexyl]cyclopropanecarboxamide
• SMILES: COc1cc(N2CCN(CCCCCCCCCCCCNC(=O)CC34CC5CC(CC3C5)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n(C3CCC(NC(=O)C4CC4)CC3)c2n1
• InChI: InChI=1S/C52H76N8O4/c1-36-27-48(62)60(42-17-15-41(16-18-42)55-50(63)39-13-14-39)49-44(36)35-54-51(57-49)56-45-20-19-43(31-46(45)64-2)59-25-23-58(24-26-59)22-12-10-8-6-4-3-5-7-9-11-21-53-47(61)34-52-32-37-28-38(33-52)30-40(52)29-37/h19-20,27,31,35,37-42H,3-18,21-26,28-30,32-34H2,1-2H3,(H,53,61)(H,55,63)(H,54,56,57)
• InChIKey: BKKMXCNYMUWSJA-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 133.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.23
LogP ≤ 5	9.22
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-[4-[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]cyclohexyl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[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]cyclohexyl]cyclopropanecarboxamide (CID 174178833) is N-[4-[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]cyclohexyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[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]cyclohexyl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[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]cyclohexyl]cyclopropanecarboxamide is COc1cc(N2CCN(CCCCCCCCCCCCNC(=O)CC34CC5CC(CC3C5)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n(C3CCC(NC(=O)C4CC4)CC3)c2n1.

What is the InChIKey of N-[4-[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]cyclohexyl]cyclopropanecarboxamide?

The InChIKey is BKKMXCNYMUWSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H76N8O4/c1-36-27-48(62)60(42-17-15-41(16-18-42)55-50(63)39-13-14-39)49-44(36)35-54-51(57-49)56-45-20-19-43(31-46(45)64-2)59-25-23-58(24-26-59)22-12-10-8-6-4-3-5-7-9-11-21-53-47(61)34-52-32-37-28-38(33-52)30-40(52)29-37/h19-20,27,31,35,37-42H,3-18,21-26,28-30,32-34H2,1-2H3,(H,53,61)(H,55,63)(H,54,56,57).

What are the key properties of N-[4-[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]cyclohexyl]cyclopropanecarboxamide?

N-[4-[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]cyclohexyl]cyclopropanecarboxamide has a molecular weight of 877.23 g/mol, XLogP of 9.22, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[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]cyclohexyl]cyclopropanecarboxamide is sourced from PubChem (CID 174178833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).