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

C33H35N3O7S — CID 15947546

IUPACN-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1CC(=O)NS(=O)(=O)Cc1ccc(N2Cc3c(c(OCC)c4cccnc4c3OCC)C2=O)c(C)c1
InChIInChI=1S/C33H35N3O7S/c1-5-41-27-13-9-8-11-23(27)18-28(37)35-44(39,40)20-22-14-15-26(21(4)17-22)36-19-25-29(33(36)38)31(42-6-2)24-12-10-16-34-30(24)32(25)43-7-3/h8-17H,5-7,18-20H2,1-4H3,(H,35,37)
InChIKeyUOWXHKLPYRMISK-UHFFFAOYSA-N
MW617.72 g/mol
LogP5.09
Rot. Bonds12

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

N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2-ethoxyphenyl)acetamide (PubChem CID 15947546) has the molecular formula C33H35N3O7S and a molecular weight of 617.72 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-(2-ethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2-ethoxyphenyl)acetamide
PubChem CID15947546
Molecular FormulaC33H35N3O7S
Molecular Weight617.72 g/mol
Exact Mass617.22
IUPAC NameN-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1CC(=O)NS(=O)(=O)Cc1ccc(N2Cc3c(c(OCC)c4cccnc4c3OCC)C2=O)c(C)c1
InChIInChI=1S/C33H35N3O7S/c1-5-41-27-13-9-8-11-23(27)18-28(37)35-44(39,40)20-22-14-15-26(21(4)17-22)36-19-25-29(33(36)38)31(42-6-2)24-12-10-16-34-30(24)32(25)43-7-3/h8-17H,5-7,18-20H2,1-4H3,(H,35,37)
InChIKeyUOWXHKLPYRMISK-UHFFFAOYSA-N
XLogP5.09
TPSA124.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.72
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(2-ethoxyphenyl)acetamide?
The IUPAC name of N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2-ethoxyphenyl)acetamide (CID 15947546) is N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2-ethoxyphenyl)acetamide.
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-(2-ethoxyphenyl)acetamide?
The canonical SMILES for N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2-ethoxyphenyl)acetamide is CCOc1ccccc1CC(=O)NS(=O)(=O)Cc1ccc(N2Cc3c(c(OCC)c4cccnc4c3OCC)C2=O)c(C)c1.
What is the InChIKey of N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2-ethoxyphenyl)acetamide?
The InChIKey is UOWXHKLPYRMISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O7S/c1-5-41-27-13-9-8-11-23(27)18-28(37)35-44(39,40)20-22-14-15-26(21(4)17-22)36-19-25-29(33(36)38)31(42-6-2)24-12-10-16-34-30(24)32(25)43-7-3/h8-17H,5-7,18-20H2,1-4H3,(H,35,37).
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-(2-ethoxyphenyl)acetamide?
N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2-ethoxyphenyl)acetamide has a molecular weight of 617.72 g/mol, XLogP of 5.09, 12 rotatable bonds, 1 hydrogen bond donors, and 8 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-(2-ethoxyphenyl)acetamide is sourced from PubChem (CID 15947546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).