methyl 3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-5-carboxylate

C24H23ClN6O5 — CID 129229646

About methyl 3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-5-carboxylate

methyl 3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-5-carboxylate (PubChem CID 129229646) has the molecular formula C24H23ClN6O5 and a molecular weight of 510.94 g/mol. Its IUPAC name is methyl 3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-5-carboxylate
• PubChem CID: 129229646
• Molecular Formula: C24H23ClN6O5
• Molecular Weight: 510.94 g/mol
• Exact Mass: 510.14
• IUPAC Name: methyl 3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-5-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)c(C(N)=O)nn2CC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1cccc(Cl)n1
• InChI: InChI=1S/C24H23ClN6O5/c1-36-24(35)13-6-8-16-15(10-13)20(22(26)33)29-30(16)11-19(32)31-14-7-5-12(9-14)21(31)23(34)28-18-4-2-3-17(25)27-18/h2-4,6,8,10,12,14,21H,5,7,9,11H2,1H3,(H2,26,33)(H,27,28,34)/t12-,14+,21-/m0/s1
• InChIKey: GQEACLSIKBLPQT-UPBLURMWSA-N
• XLogP: 1.99
• TPSA: 149.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.94
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
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 3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-5-carboxylate?

The IUPAC name of methyl 3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-5-carboxylate (CID 129229646) is methyl 3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-5-carboxylate.

What is the SMILES notation for methyl 3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-5-carboxylate?

The canonical SMILES for methyl 3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-5-carboxylate is COC(=O)c1ccc2c(c1)c(C(N)=O)nn2CC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1cccc(Cl)n1.

What is the InChIKey of methyl 3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-5-carboxylate?

The InChIKey is GQEACLSIKBLPQT-UPBLURMWSA-N. The full InChI is InChI=1S/C24H23ClN6O5/c1-36-24(35)13-6-8-16-15(10-13)20(22(26)33)29-30(16)11-19(32)31-14-7-5-12(9-14)21(31)23(34)28-18-4-2-3-17(25)27-18/h2-4,6,8,10,12,14,21H,5,7,9,11H2,1H3,(H2,26,33)(H,27,28,34)/t12-,14+,21-/m0/s1.

What are the key properties of methyl 3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-5-carboxylate?

methyl 3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-5-carboxylate has a molecular weight of 510.94 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-5-carboxylate is sourced from PubChem (CID 129229646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).