N-[[4-(5,9-diethoxy-6-oxo-1H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-naphthalen-1-ylacetamide

C35H33N3O6S — CID 91579497

IUPACN-[[4-(5,9-diethoxy-6-oxo-1H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-naphthalen-1-ylacetamide
SMILESCCOc1c2cn(-c3ccc(CS(=O)(=O)NC(=O)Cc4cccc5ccccc45)cc3C)c(=O)c2c(OCC)c2ccc[nH]c12
InChIInChI=1S/C35H33N3O6S/c1-4-43-33-27-14-9-17-36-32(27)34(44-5-2)28-20-38(35(40)31(28)33)29-16-15-23(18-22(29)3)21-45(41,42)37-30(39)19-25-12-8-11-24-10-6-7-13-26(24)25/h6-18,20,36H,4-5,19,21H2,1-3H3,(H,37,39)
InChIKeyLGTAJWLVJIHZBC-UHFFFAOYSA-N
MW623.73 g/mol
LogP5.92
Rot. Bonds10

About N-[[4-(5,9-diethoxy-6-oxo-1H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-naphthalen-1-ylacetamide

N-[[4-(5,9-diethoxy-6-oxo-1H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-naphthalen-1-ylacetamide (PubChem CID 91579497) has the molecular formula C35H33N3O6S and a molecular weight of 623.73 g/mol. Its IUPAC name is N-[[4-(5,9-diethoxy-6-oxo-1H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-naphthalen-1-ylacetamide.

Molecular Properties

Compound NameN-[[4-(5,9-diethoxy-6-oxo-1H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-naphthalen-1-ylacetamide
PubChem CID91579497
Molecular FormulaC35H33N3O6S
Molecular Weight623.73 g/mol
Exact Mass623.21
IUPAC NameN-[[4-(5,9-diethoxy-6-oxo-1H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-naphthalen-1-ylacetamide
SMILESCCOc1c2cn(-c3ccc(CS(=O)(=O)NC(=O)Cc4cccc5ccccc45)cc3C)c(=O)c2c(OCC)c2ccc[nH]c12
InChIInChI=1S/C35H33N3O6S/c1-4-43-33-27-14-9-17-36-32(27)34(44-5-2)28-20-38(35(40)31(28)33)29-16-15-23(18-22(29)3)21-45(41,42)37-30(39)19-25-12-8-11-24-10-6-7-13-26(24)25/h6-18,20,36H,4-5,19,21H2,1-3H3,(H,37,39)
InChIKeyLGTAJWLVJIHZBC-UHFFFAOYSA-N
XLogP5.92
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.73
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(5,9-diethoxy-6-oxo-1H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-naphthalen-1-ylacetamide?
The IUPAC name of N-[[4-(5,9-diethoxy-6-oxo-1H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-naphthalen-1-ylacetamide (CID 91579497) is N-[[4-(5,9-diethoxy-6-oxo-1H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-naphthalen-1-ylacetamide.
What is the SMILES notation for N-[[4-(5,9-diethoxy-6-oxo-1H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-naphthalen-1-ylacetamide?
The canonical SMILES for N-[[4-(5,9-diethoxy-6-oxo-1H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-naphthalen-1-ylacetamide is CCOc1c2cn(-c3ccc(CS(=O)(=O)NC(=O)Cc4cccc5ccccc45)cc3C)c(=O)c2c(OCC)c2ccc[nH]c12.
What is the InChIKey of N-[[4-(5,9-diethoxy-6-oxo-1H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-naphthalen-1-ylacetamide?
The InChIKey is LGTAJWLVJIHZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O6S/c1-4-43-33-27-14-9-17-36-32(27)34(44-5-2)28-20-38(35(40)31(28)33)29-16-15-23(18-22(29)3)21-45(41,42)37-30(39)19-25-12-8-11-24-10-6-7-13-26(24)25/h6-18,20,36H,4-5,19,21H2,1-3H3,(H,37,39).
What are the key properties of N-[[4-(5,9-diethoxy-6-oxo-1H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-naphthalen-1-ylacetamide?
N-[[4-(5,9-diethoxy-6-oxo-1H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-naphthalen-1-ylacetamide has a molecular weight of 623.73 g/mol, XLogP of 5.92, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5,9-diethoxy-6-oxo-1H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-naphthalen-1-ylacetamide is sourced from PubChem (CID 91579497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).