methyl N-[3-carbamoyl-1-[2-[(1S,5R,7S)-7-[(6-chloro-2-pyridinyl)carbamoyl]-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl]indazol-5-yl]carbamate

C25H26ClN7O5 — CID 142495939

About methyl N-[3-carbamoyl-1-[2-[(1S,5R,7S)-7-[(6-chloro-2-pyridinyl)carbamoyl]-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl]indazol-5-yl]carbamate

methyl N-[3-carbamoyl-1-[2-[(1S,5R,7S)-7-[(6-chloro-2-pyridinyl)carbamoyl]-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl]indazol-5-yl]carbamate (PubChem CID 142495939) has the molecular formula C25H26ClN7O5 and a molecular weight of 539.98 g/mol. Its IUPAC name is methyl N-[3-carbamoyl-1-[2-[(1S,5R,7S)-7-[(6-chloro-2-pyridinyl)carbamoyl]-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl]indazol-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-carbamoyl-1-[2-[(1S,5R,7S)-7-[(6-chloro-2-pyridinyl)carbamoyl]-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl]indazol-5-yl]carbamate
• PubChem CID: 142495939
• Molecular Formula: C25H26ClN7O5
• Molecular Weight: 539.98 g/mol
• Exact Mass: 539.17
• IUPAC Name: methyl N-[3-carbamoyl-1-[2-[(1S,5R,7S)-7-[(6-chloro-2-pyridinyl)carbamoyl]-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl]indazol-5-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(c1)c(C(N)=O)nn2CC(=O)N1[C@@H]2CCC[C@@H](C2)[C@H]1C(=O)Nc1cccc(Cl)n1
• InChI: InChI=1S/C25H26ClN7O5/c1-38-25(37)28-14-8-9-17-16(11-14)21(23(27)35)31-32(17)12-20(34)33-15-5-2-4-13(10-15)22(33)24(36)30-19-7-3-6-18(26)29-19/h3,6-9,11,13,15,22H,2,4-5,10,12H2,1H3,(H2,27,35)(H,28,37)(H,29,30,36)/t13-,15+,22-/m0/s1
• InChIKey: CBCRHYZWILAUNX-IEROGBPDSA-N
• XLogP: 2.77
• TPSA: 161.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.98
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-carbamoyl-1-[2-[(1S,5R,7S)-7-[(6-chloro-2-pyridinyl)carbamoyl]-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl]indazol-5-yl]carbamate?

The IUPAC name of methyl N-[3-carbamoyl-1-[2-[(1S,5R,7S)-7-[(6-chloro-2-pyridinyl)carbamoyl]-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl]indazol-5-yl]carbamate (CID 142495939) is methyl N-[3-carbamoyl-1-[2-[(1S,5R,7S)-7-[(6-chloro-2-pyridinyl)carbamoyl]-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl]indazol-5-yl]carbamate.

What is the SMILES notation for methyl N-[3-carbamoyl-1-[2-[(1S,5R,7S)-7-[(6-chloro-2-pyridinyl)carbamoyl]-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl]indazol-5-yl]carbamate?

The canonical SMILES for methyl N-[3-carbamoyl-1-[2-[(1S,5R,7S)-7-[(6-chloro-2-pyridinyl)carbamoyl]-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl]indazol-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)c(C(N)=O)nn2CC(=O)N1[C@@H]2CCC[C@@H](C2)[C@H]1C(=O)Nc1cccc(Cl)n1.

What is the InChIKey of methyl N-[3-carbamoyl-1-[2-[(1S,5R,7S)-7-[(6-chloro-2-pyridinyl)carbamoyl]-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl]indazol-5-yl]carbamate?

The InChIKey is CBCRHYZWILAUNX-IEROGBPDSA-N. The full InChI is InChI=1S/C25H26ClN7O5/c1-38-25(37)28-14-8-9-17-16(11-14)21(23(27)35)31-32(17)12-20(34)33-15-5-2-4-13(10-15)22(33)24(36)30-19-7-3-6-18(26)29-19/h3,6-9,11,13,15,22H,2,4-5,10,12H2,1H3,(H2,27,35)(H,28,37)(H,29,30,36)/t13-,15+,22-/m0/s1.

What are the key properties of methyl N-[3-carbamoyl-1-[2-[(1S,5R,7S)-7-[(6-chloro-2-pyridinyl)carbamoyl]-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl]indazol-5-yl]carbamate?

methyl N-[3-carbamoyl-1-[2-[(1S,5R,7S)-7-[(6-chloro-2-pyridinyl)carbamoyl]-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl]indazol-5-yl]carbamate has a molecular weight of 539.98 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-carbamoyl-1-[2-[(1S,5R,7S)-7-[(6-chloro-2-pyridinyl)carbamoyl]-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl]indazol-5-yl]carbamate is sourced from PubChem (CID 142495939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).