N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-phenylacetamide

C31H31N3O6S — CID 15948329

IUPACN-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-phenylacetamide
SMILESCCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3)cc1C)C2=O
InChIInChI=1S/C31H31N3O6S/c1-4-39-29-23-12-9-15-32-28(23)30(40-5-2)24-18-34(31(36)27(24)29)25-14-13-22(16-20(25)3)19-41(37,38)33-26(35)17-21-10-7-6-8-11-21/h6-16H,4-5,17-19H2,1-3H3,(H,33,35)
InChIKeyIHBKLCSCJUGFGL-UHFFFAOYSA-N
MW573.67 g/mol
LogP4.69
Rot. Bonds10

About N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-phenylacetamide

N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-phenylacetamide (PubChem CID 15948329) has the molecular formula C31H31N3O6S and a molecular weight of 573.67 g/mol. Its IUPAC name is N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-phenylacetamide
PubChem CID15948329
Molecular FormulaC31H31N3O6S
Molecular Weight573.67 g/mol
Exact Mass573.19
IUPAC NameN-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-phenylacetamide
SMILESCCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3)cc1C)C2=O
InChIInChI=1S/C31H31N3O6S/c1-4-39-29-23-12-9-15-32-28(23)30(40-5-2)24-18-34(31(36)27(24)29)25-14-13-22(16-20(25)3)19-41(37,38)33-26(35)17-21-10-7-6-8-11-21/h6-16H,4-5,17-19H2,1-3H3,(H,33,35)
InChIKeyIHBKLCSCJUGFGL-UHFFFAOYSA-N
XLogP4.69
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.67
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-phenylacetamide?
The IUPAC name of N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-phenylacetamide (CID 15948329) is N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-phenylacetamide.
What is the SMILES notation for N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-phenylacetamide?
The canonical SMILES for N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-phenylacetamide is CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3)cc1C)C2=O.
What is the InChIKey of N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-phenylacetamide?
The InChIKey is IHBKLCSCJUGFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O6S/c1-4-39-29-23-12-9-15-32-28(23)30(40-5-2)24-18-34(31(36)27(24)29)25-14-13-22(16-20(25)3)19-41(37,38)33-26(35)17-21-10-7-6-8-11-21/h6-16H,4-5,17-19H2,1-3H3,(H,33,35).
What are the key properties of N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-phenylacetamide?
N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-phenylacetamide has a molecular weight of 573.67 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-phenylacetamide is sourced from PubChem (CID 15948329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).