tert-butyl N-[6-[2-[[4-[4-(dimethylcarbamoyl)-2-methylphenyl]azepan-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-N-methylcarbamate

C35H45N7O3 — CID 177355198

About tert-butyl N-[6-[2-[[4-[4-(dimethylcarbamoyl)-2-methylphenyl]azepan-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-N-methylcarbamate

tert-butyl N-[6-[2-[[4-[4-(dimethylcarbamoyl)-2-methylphenyl]azepan-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-N-methylcarbamate (PubChem CID 177355198) has the molecular formula C35H45N7O3 and a molecular weight of 611.79 g/mol. Its IUPAC name is tert-butyl N-[6-[2-[[4-[4-(dimethylcarbamoyl)-2-methylphenyl]azepan-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[2-[[4-[4-(dimethylcarbamoyl)-2-methylphenyl]azepan-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-N-methylcarbamate
• PubChem CID: 177355198
• Molecular Formula: C35H45N7O3
• Molecular Weight: 611.79 g/mol
• Exact Mass: 611.36
• IUPAC Name: tert-butyl N-[6-[2-[[4-[4-(dimethylcarbamoyl)-2-methylphenyl]azepan-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-N-methylcarbamate
• SMILES: Cc1cc(C(=O)N(C)C)ccc1C1CCCN(Cc2cc3c(-c4ccc(N(C)C(=O)OC(C)(C)C)nn4)ccnc3n2C)CC1
• InChI: InChI=1S/C35H45N7O3/c1-23-20-25(33(43)39(5)6)11-12-27(23)24-10-9-18-42(19-16-24)22-26-21-29-28(15-17-36-32(29)40(26)7)30-13-14-31(38-37-30)41(8)34(44)45-35(2,3)4/h11-15,17,20-21,24H,9-10,16,18-19,22H2,1-8H3
• InChIKey: TVDYYQZRMISQIV-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 96.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.79
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[2-[[4-[4-(dimethylcarbamoyl)-2-methylphenyl]azepan-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[6-[2-[[4-[4-(dimethylcarbamoyl)-2-methylphenyl]azepan-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-N-methylcarbamate (CID 177355198) is tert-butyl N-[6-[2-[[4-[4-(dimethylcarbamoyl)-2-methylphenyl]azepan-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[6-[2-[[4-[4-(dimethylcarbamoyl)-2-methylphenyl]azepan-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[6-[2-[[4-[4-(dimethylcarbamoyl)-2-methylphenyl]azepan-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-N-methylcarbamate is Cc1cc(C(=O)N(C)C)ccc1C1CCCN(Cc2cc3c(-c4ccc(N(C)C(=O)OC(C)(C)C)nn4)ccnc3n2C)CC1.

What is the InChIKey of tert-butyl N-[6-[2-[[4-[4-(dimethylcarbamoyl)-2-methylphenyl]azepan-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-N-methylcarbamate?

The InChIKey is TVDYYQZRMISQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N7O3/c1-23-20-25(33(43)39(5)6)11-12-27(23)24-10-9-18-42(19-16-24)22-26-21-29-28(15-17-36-32(29)40(26)7)30-13-14-31(38-37-30)41(8)34(44)45-35(2,3)4/h11-15,17,20-21,24H,9-10,16,18-19,22H2,1-8H3.

What are the key properties of tert-butyl N-[6-[2-[[4-[4-(dimethylcarbamoyl)-2-methylphenyl]azepan-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-N-methylcarbamate?

tert-butyl N-[6-[2-[[4-[4-(dimethylcarbamoyl)-2-methylphenyl]azepan-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-N-methylcarbamate has a molecular weight of 611.79 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[2-[[4-[4-(dimethylcarbamoyl)-2-methylphenyl]azepan-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 177355198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).