4-[3-(benzenesulfonyl)-8-chloro-2-(1-methylpyrazol-4-yl)-7-oxo-6H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl]-N,N-dimethylbenzamide

C29H23ClN6O4S — CID 162426676

IUPAC4-[3-(benzenesulfonyl)-8-chloro-2-(1-methylpyrazol-4-yl)-7-oxo-6H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2c(-c3cnn(C)c3)n(S(=O)(=O)c3ccccc3)c3ncc4[nH]c(=O)c(Cl)cc4c23)cc1
InChIInChI=1S/C29H23ClN6O4S/c1-34(2)29(38)18-11-9-17(10-12-18)24-25-21-13-22(30)28(37)33-23(21)15-31-27(25)36(26(24)19-14-32-35(3)16-19)41(39,40)20-7-5-4-6-8-20/h4-16H,1-3H3,(H,33,37)
InChIKeyOKYYSQGJZZPPED-UHFFFAOYSA-N
MW587.06 g/mol
LogP4.54
Rot. Bonds5

About 4-[3-(benzenesulfonyl)-8-chloro-2-(1-methylpyrazol-4-yl)-7-oxo-6H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl]-N,N-dimethylbenzamide

4-[3-(benzenesulfonyl)-8-chloro-2-(1-methylpyrazol-4-yl)-7-oxo-6H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl]-N,N-dimethylbenzamide (PubChem CID 162426676) has the molecular formula C29H23ClN6O4S and a molecular weight of 587.06 g/mol. Its IUPAC name is 4-[3-(benzenesulfonyl)-8-chloro-2-(1-methylpyrazol-4-yl)-7-oxo-6H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[3-(benzenesulfonyl)-8-chloro-2-(1-methylpyrazol-4-yl)-7-oxo-6H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl]-N,N-dimethylbenzamide
PubChem CID162426676
Molecular FormulaC29H23ClN6O4S
Molecular Weight587.06 g/mol
Exact Mass586.12
IUPAC Name4-[3-(benzenesulfonyl)-8-chloro-2-(1-methylpyrazol-4-yl)-7-oxo-6H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2c(-c3cnn(C)c3)n(S(=O)(=O)c3ccccc3)c3ncc4[nH]c(=O)c(Cl)cc4c23)cc1
InChIInChI=1S/C29H23ClN6O4S/c1-34(2)29(38)18-11-9-17(10-12-18)24-25-21-13-22(30)28(37)33-23(21)15-31-27(25)36(26(24)19-14-32-35(3)16-19)41(39,40)20-7-5-4-6-8-20/h4-16H,1-3H3,(H,33,37)
InChIKeyOKYYSQGJZZPPED-UHFFFAOYSA-N
XLogP4.54
TPSA122.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.06
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(benzenesulfonyl)-8-chloro-2-(1-methylpyrazol-4-yl)-7-oxo-6H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[3-(benzenesulfonyl)-8-chloro-2-(1-methylpyrazol-4-yl)-7-oxo-6H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl]-N,N-dimethylbenzamide (CID 162426676) is 4-[3-(benzenesulfonyl)-8-chloro-2-(1-methylpyrazol-4-yl)-7-oxo-6H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[3-(benzenesulfonyl)-8-chloro-2-(1-methylpyrazol-4-yl)-7-oxo-6H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[3-(benzenesulfonyl)-8-chloro-2-(1-methylpyrazol-4-yl)-7-oxo-6H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(-c2c(-c3cnn(C)c3)n(S(=O)(=O)c3ccccc3)c3ncc4[nH]c(=O)c(Cl)cc4c23)cc1.
What is the InChIKey of 4-[3-(benzenesulfonyl)-8-chloro-2-(1-methylpyrazol-4-yl)-7-oxo-6H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl]-N,N-dimethylbenzamide?
The InChIKey is OKYYSQGJZZPPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN6O4S/c1-34(2)29(38)18-11-9-17(10-12-18)24-25-21-13-22(30)28(37)33-23(21)15-31-27(25)36(26(24)19-14-32-35(3)16-19)41(39,40)20-7-5-4-6-8-20/h4-16H,1-3H3,(H,33,37).
What are the key properties of 4-[3-(benzenesulfonyl)-8-chloro-2-(1-methylpyrazol-4-yl)-7-oxo-6H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl]-N,N-dimethylbenzamide?
4-[3-(benzenesulfonyl)-8-chloro-2-(1-methylpyrazol-4-yl)-7-oxo-6H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl]-N,N-dimethylbenzamide has a molecular weight of 587.06 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(benzenesulfonyl)-8-chloro-2-(1-methylpyrazol-4-yl)-7-oxo-6H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 162426676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).