N-[(2S)-1-[(1S,4S)-5-[5-(1-hydroxycyclohexyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

C32H39N5O4 — CID 44624467

About N-[(2S)-1-[(1S,4S)-5-[5-(1-hydroxycyclohexyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

N-[(2S)-1-[(1S,4S)-5-[5-(1-hydroxycyclohexyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 44624467) has the molecular formula C32H39N5O4 and a molecular weight of 557.70 g/mol. Its IUPAC name is N-[(2S)-1-[(1S,4S)-5-[5-(1-hydroxycyclohexyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(1S,4S)-5-[5-(1-hydroxycyclohexyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
• PubChem CID: 44624467
• Molecular Formula: C32H39N5O4
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.30
• IUPAC Name: N-[(2S)-1-[(1S,4S)-5-[5-(1-hydroxycyclohexyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(C2(O)CCCCC2)cn1
• InChI: InChI=1S/C32H39N5O4/c1-31(2,3)27(35-28(38)26-15-20-9-5-6-10-24(20)34-26)30(40)37-19-22-16-23(37)18-36(22)29(39)25-12-11-21(17-33-25)32(41)13-7-4-8-14-32/h5-6,9-12,15,17,22-23,27,34,41H,4,7-8,13-14,16,18-19H2,1-3H3,(H,35,38)/t22-,23-,27+/m0/s1
• InChIKey: JZRSZODAJZYJLA-VMODYCNZSA-N
• XLogP: 3.98
• TPSA: 118.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1S,4S)-5-[5-(1-hydroxycyclohexyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[(1S,4S)-5-[5-(1-hydroxycyclohexyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (CID 44624467) is N-[(2S)-1-[(1S,4S)-5-[5-(1-hydroxycyclohexyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(1S,4S)-5-[5-(1-hydroxycyclohexyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[(1S,4S)-5-[5-(1-hydroxycyclohexyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is CC(C)(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(C2(O)CCCCC2)cn1.

What is the InChIKey of N-[(2S)-1-[(1S,4S)-5-[5-(1-hydroxycyclohexyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?

The InChIKey is JZRSZODAJZYJLA-VMODYCNZSA-N. The full InChI is InChI=1S/C32H39N5O4/c1-31(2,3)27(35-28(38)26-15-20-9-5-6-10-24(20)34-26)30(40)37-19-22-16-23(37)18-36(22)29(39)25-12-11-21(17-33-25)32(41)13-7-4-8-14-32/h5-6,9-12,15,17,22-23,27,34,41H,4,7-8,13-14,16,18-19H2,1-3H3,(H,35,38)/t22-,23-,27+/m0/s1.

What are the key properties of N-[(2S)-1-[(1S,4S)-5-[5-(1-hydroxycyclohexyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?

N-[(2S)-1-[(1S,4S)-5-[5-(1-hydroxycyclohexyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 557.70 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(1S,4S)-5-[5-(1-hydroxycyclohexyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 44624467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).