2-(cyclobutylamino)-4-N-[1-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide

C39H50N8O3 — CID 143798004

About 2-(cyclobutylamino)-4-N-[1-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide

2-(cyclobutylamino)-4-N-[1-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide (PubChem CID 143798004) has the molecular formula C39H50N8O3 and a molecular weight of 678.88 g/mol. Its IUPAC name is 2-(cyclobutylamino)-4-N-[1-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 2-(cyclobutylamino)-4-N-[1-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide
• PubChem CID: 143798004
• Molecular Formula: C39H50N8O3
• Molecular Weight: 678.88 g/mol
• Exact Mass: 678.40
• IUPAC Name: 2-(cyclobutylamino)-4-N-[1-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide
• SMILES: C[C@H](NC(=O)c1ccc(N2CCCC3CC(NC(=O)c4ccc(C(N)=O)c(NC5CCC5)c4)CC32)nc1)c1ccc(N2CCN(C)CC2)cc1
• InChI: InChI=1S/C39H50N8O3/c1-25(26-8-12-32(13-9-26)46-19-17-45(2)18-20-46)42-39(50)29-11-15-36(41-24-29)47-16-4-5-27-21-31(23-35(27)47)44-38(49)28-10-14-33(37(40)48)34(22-28)43-30-6-3-7-30/h8-15,22,24-25,27,30-31,35,43H,3-7,16-21,23H2,1-2H3,(H2,40,48)(H,42,50)(H,44,49)/t25-,27?,31?,35?/m0/s1
• InChIKey: ACINJYUEAXDYPE-ZDUCYXQPSA-N
• XLogP: 4.57
• TPSA: 135.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.88
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylamino)-4-N-[1-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide?

The IUPAC name of 2-(cyclobutylamino)-4-N-[1-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide (CID 143798004) is 2-(cyclobutylamino)-4-N-[1-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 2-(cyclobutylamino)-4-N-[1-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide?

The canonical SMILES for 2-(cyclobutylamino)-4-N-[1-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide is C[C@H](NC(=O)c1ccc(N2CCCC3CC(NC(=O)c4ccc(C(N)=O)c(NC5CCC5)c4)CC32)nc1)c1ccc(N2CCN(C)CC2)cc1.

What is the InChIKey of 2-(cyclobutylamino)-4-N-[1-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide?

The InChIKey is ACINJYUEAXDYPE-ZDUCYXQPSA-N. The full InChI is InChI=1S/C39H50N8O3/c1-25(26-8-12-32(13-9-26)46-19-17-45(2)18-20-46)42-39(50)29-11-15-36(41-24-29)47-16-4-5-27-21-31(23-35(27)47)44-38(49)28-10-14-33(37(40)48)34(22-28)43-30-6-3-7-30/h8-15,22,24-25,27,30-31,35,43H,3-7,16-21,23H2,1-2H3,(H2,40,48)(H,42,50)(H,44,49)/t25-,27?,31?,35?/m0/s1.

What are the key properties of 2-(cyclobutylamino)-4-N-[1-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide?

2-(cyclobutylamino)-4-N-[1-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide has a molecular weight of 678.88 g/mol, XLogP of 4.57, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclobutylamino)-4-N-[1-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 143798004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).