2-cyclobutyloxy-4-N-[(1R,5S)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide

C38H47N7O4 — CID 67404060

About 2-cyclobutyloxy-4-N-[(1R,5S)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide

2-cyclobutyloxy-4-N-[(1R,5S)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide (PubChem CID 67404060) has the molecular formula C38H47N7O4 and a molecular weight of 665.84 g/mol. Its IUPAC name is 2-cyclobutyloxy-4-N-[(1R,5S)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 2-cyclobutyloxy-4-N-[(1R,5S)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide
• PubChem CID: 67404060
• Molecular Formula: C38H47N7O4
• Molecular Weight: 665.84 g/mol
• Exact Mass: 665.37
• IUPAC Name: 2-cyclobutyloxy-4-N-[(1R,5S)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide
• SMILES: C[C@H](NC(=O)c1ccc(N2[C@@H]3CC[C@H]2CC(NC(=O)c2ccc(C(N)=O)c(OC4CCC4)c2)C3)nc1)c1ccc(N2CCN(C)CC2)cc1
• InChI: InChI=1S/C38H47N7O4/c1-24(25-6-10-29(11-7-25)44-18-16-43(2)17-19-44)41-38(48)27-9-15-35(40-23-27)45-30-12-13-31(45)22-28(21-30)42-37(47)26-8-14-33(36(39)46)34(20-26)49-32-4-3-5-32/h6-11,14-15,20,23-24,28,30-32H,3-5,12-13,16-19,21-22H2,1-2H3,(H2,39,46)(H,41,48)(H,42,47)/t24-,28?,30-,31+/m0/s1
• InChIKey: IMAYMZXOPWXMON-IXYJBQDZSA-N
• XLogP: 4.28
• TPSA: 133.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.84
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
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-cyclobutyloxy-4-N-[(1R,5S)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide?

The IUPAC name of 2-cyclobutyloxy-4-N-[(1R,5S)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide (CID 67404060) is 2-cyclobutyloxy-4-N-[(1R,5S)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 2-cyclobutyloxy-4-N-[(1R,5S)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide?

The canonical SMILES for 2-cyclobutyloxy-4-N-[(1R,5S)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide is C[C@H](NC(=O)c1ccc(N2[C@@H]3CC[C@H]2CC(NC(=O)c2ccc(C(N)=O)c(OC4CCC4)c2)C3)nc1)c1ccc(N2CCN(C)CC2)cc1.

What is the InChIKey of 2-cyclobutyloxy-4-N-[(1R,5S)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide?

The InChIKey is IMAYMZXOPWXMON-IXYJBQDZSA-N. The full InChI is InChI=1S/C38H47N7O4/c1-24(25-6-10-29(11-7-25)44-18-16-43(2)17-19-44)41-38(48)27-9-15-35(40-23-27)45-30-12-13-31(45)22-28(21-30)42-37(47)26-8-14-33(36(39)46)34(20-26)49-32-4-3-5-32/h6-11,14-15,20,23-24,28,30-32H,3-5,12-13,16-19,21-22H2,1-2H3,(H2,39,46)(H,41,48)(H,42,47)/t24-,28?,30-,31+/m0/s1.

What are the key properties of 2-cyclobutyloxy-4-N-[(1R,5S)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide?

2-cyclobutyloxy-4-N-[(1R,5S)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 665.84 g/mol, XLogP of 4.28, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclobutyloxy-4-N-[(1R,5S)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 67404060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).