tert-butyl N-[4-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonyl]amino]methyl]-3,5-dimethylphenyl]carbamate

C32H32ClN5O3 — CID 134178513

About tert-butyl N-[4-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonyl]amino]methyl]-3,5-dimethylphenyl]carbamate

tert-butyl N-[4-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonyl]amino]methyl]-3,5-dimethylphenyl]carbamate (PubChem CID 134178513) has the molecular formula C32H32ClN5O3 and a molecular weight of 570.09 g/mol. Its IUPAC name is tert-butyl N-[4-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonyl]amino]methyl]-3,5-dimethylphenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonyl]amino]methyl]-3,5-dimethylphenyl]carbamate
• PubChem CID: 134178513
• Molecular Formula: C32H32ClN5O3
• Molecular Weight: 570.09 g/mol
• Exact Mass: 569.22
• IUPAC Name: tert-butyl N-[4-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonyl]amino]methyl]-3,5-dimethylphenyl]carbamate
• SMILES: Cc1cc(NC(=O)OC(C)(C)C)cc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ccncc12
• InChI: InChI=1S/C32H32ClN5O3/c1-19-10-24(37-31(40)41-32(3,4)5)11-20(2)25(19)16-36-30(39)27-18-38(29-8-9-34-15-26(27)29)17-21-6-7-28-22(12-21)13-23(33)14-35-28/h6-15,18H,16-17H2,1-5H3,(H,36,39)(H,37,40)
• InChIKey: WPKBRJRCDRAISF-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.09
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonyl]amino]methyl]-3,5-dimethylphenyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonyl]amino]methyl]-3,5-dimethylphenyl]carbamate (CID 134178513) is tert-butyl N-[4-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonyl]amino]methyl]-3,5-dimethylphenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonyl]amino]methyl]-3,5-dimethylphenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonyl]amino]methyl]-3,5-dimethylphenyl]carbamate is Cc1cc(NC(=O)OC(C)(C)C)cc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ccncc12.

What is the InChIKey of tert-butyl N-[4-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonyl]amino]methyl]-3,5-dimethylphenyl]carbamate?

The InChIKey is WPKBRJRCDRAISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN5O3/c1-19-10-24(37-31(40)41-32(3,4)5)11-20(2)25(19)16-36-30(39)27-18-38(29-8-9-34-15-26(27)29)17-21-6-7-28-22(12-21)13-23(33)14-35-28/h6-15,18H,16-17H2,1-5H3,(H,36,39)(H,37,40).

What are the key properties of tert-butyl N-[4-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonyl]amino]methyl]-3,5-dimethylphenyl]carbamate?

tert-butyl N-[4-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonyl]amino]methyl]-3,5-dimethylphenyl]carbamate has a molecular weight of 570.09 g/mol, XLogP of 7.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonyl]amino]methyl]-3,5-dimethylphenyl]carbamate is sourced from PubChem (CID 134178513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).