N-tert-butyl-6-[6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylazepan-3-yl]-2-methyloctane-3-sulfonamide

C31H55N5O2S — CID 175618569

About N-tert-butyl-6-[6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylazepan-3-yl]-2-methyloctane-3-sulfonamide

N-tert-butyl-6-[6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylazepan-3-yl]-2-methyloctane-3-sulfonamide (PubChem CID 175618569) has the molecular formula C31H55N5O2S and a molecular weight of 561.88 g/mol. Its IUPAC name is N-tert-butyl-6-[6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylazepan-3-yl]-2-methyloctane-3-sulfonamide.

Molecular Properties

• Compound Name: N-tert-butyl-6-[6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylazepan-3-yl]-2-methyloctane-3-sulfonamide
• PubChem CID: 175618569
• Molecular Formula: C31H55N5O2S
• Molecular Weight: 561.88 g/mol
• Exact Mass: 561.41
• IUPAC Name: N-tert-butyl-6-[6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylazepan-3-yl]-2-methyloctane-3-sulfonamide
• SMILES: CCc1nc2c(C)cc(C)nc2n1CC1CCC(C(CC)CCC(C(C)C)S(=O)(=O)NC(C)(C)C)C(C)NC1
• InChI: InChI=1S/C31H55N5O2S/c1-11-25(14-16-27(20(3)4)39(37,38)35-31(8,9)10)26-15-13-24(18-32-23(26)7)19-36-28(12-2)34-29-21(5)17-22(6)33-30(29)36/h17,20,23-27,32,35H,11-16,18-19H2,1-10H3
• InChIKey: XMGXSGKFTASECT-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.88
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-[6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylazepan-3-yl]-2-methyloctane-3-sulfonamide?

The IUPAC name of N-tert-butyl-6-[6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylazepan-3-yl]-2-methyloctane-3-sulfonamide (CID 175618569) is N-tert-butyl-6-[6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylazepan-3-yl]-2-methyloctane-3-sulfonamide.

What is the SMILES notation for N-tert-butyl-6-[6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylazepan-3-yl]-2-methyloctane-3-sulfonamide?

The canonical SMILES for N-tert-butyl-6-[6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylazepan-3-yl]-2-methyloctane-3-sulfonamide is CCc1nc2c(C)cc(C)nc2n1CC1CCC(C(CC)CCC(C(C)C)S(=O)(=O)NC(C)(C)C)C(C)NC1.

What is the InChIKey of N-tert-butyl-6-[6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylazepan-3-yl]-2-methyloctane-3-sulfonamide?

The InChIKey is XMGXSGKFTASECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55N5O2S/c1-11-25(14-16-27(20(3)4)39(37,38)35-31(8,9)10)26-15-13-24(18-32-23(26)7)19-36-28(12-2)34-29-21(5)17-22(6)33-30(29)36/h17,20,23-27,32,35H,11-16,18-19H2,1-10H3.

What are the key properties of N-tert-butyl-6-[6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylazepan-3-yl]-2-methyloctane-3-sulfonamide?

N-tert-butyl-6-[6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylazepan-3-yl]-2-methyloctane-3-sulfonamide has a molecular weight of 561.88 g/mol, XLogP of 6.16, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-6-[6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylazepan-3-yl]-2-methyloctane-3-sulfonamide is sourced from PubChem (CID 175618569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).