2-methoxy-3-methyl-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

C36H45N7O4 — CID 67405160

About 2-methoxy-3-methyl-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-methoxy-3-methyl-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 67405160) has the molecular formula C36H45N7O4 and a molecular weight of 639.80 g/mol. Its IUPAC name is 2-methoxy-3-methyl-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-methoxy-3-methyl-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: 67405160
• Molecular Formula: C36H45N7O4
• Molecular Weight: 639.80 g/mol
• Exact Mass: 639.35
• IUPAC Name: 2-methoxy-3-methyl-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: COc1c(C(N)=O)ccc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3c2ccc(C(=O)N[C@@H](C)c3ccc(N4CCN(C)CC4)cc3)cn2)c1C
• InChI: InChI=1S/C36H45N7O4/c1-22-30(12-13-31(34(37)44)33(22)47-4)36(46)40-26-19-28-10-11-29(20-26)43(28)32-14-7-25(21-38-32)35(45)39-23(2)24-5-8-27(9-6-24)42-17-15-41(3)16-18-42/h5-9,12-14,21,23,26,28-29H,10-11,15-20H2,1-4H3,(H2,37,44)(H,39,45)(H,40,46)/t23-,26?,28-,29+/m0/s1
• InChIKey: JTAOXOLZYFDTJN-XRXCXHMASA-N
• XLogP: 3.67
• TPSA: 133.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.80
LogP ≤ 5	3.67
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-methoxy-3-methyl-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-methoxy-3-methyl-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 67405160) is 2-methoxy-3-methyl-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-methoxy-3-methyl-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-methoxy-3-methyl-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 COc1c(C(N)=O)ccc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3c2ccc(C(=O)N[C@@H](C)c3ccc(N4CCN(C)CC4)cc3)cn2)c1C.

What is the InChIKey of 2-methoxy-3-methyl-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 JTAOXOLZYFDTJN-XRXCXHMASA-N. The full InChI is InChI=1S/C36H45N7O4/c1-22-30(12-13-31(34(37)44)33(22)47-4)36(46)40-26-19-28-10-11-29(20-26)43(28)32-14-7-25(21-38-32)35(45)39-23(2)24-5-8-27(9-6-24)42-17-15-41(3)16-18-42/h5-9,12-14,21,23,26,28-29H,10-11,15-20H2,1-4H3,(H2,37,44)(H,39,45)(H,40,46)/t23-,26?,28-,29+/m0/s1.

What are the key properties of 2-methoxy-3-methyl-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-methoxy-3-methyl-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 639.80 g/mol, XLogP of 3.67, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-3-methyl-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 67405160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).