methyl 3-(4-methyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)propanoate

C20H21N3O7S — CID 11619252

IUPACmethyl 3-(4-methyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)propanoate
SMILESCOC(=O)CCN1C(=O)c2c(C)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O
InChIInChI=1S/C20H21N3O7S/c1-12-17-18(20(26)23(19(17)25)6-5-16(24)29-2)14-11-13(3-4-15(14)21-12)31(27,28)22-7-9-30-10-8-22/h3-4,11H,5-10H2,1-2H3
InChIKeyPWNVFKQKJMOLAR-UHFFFAOYSA-N
MW447.47 g/mol
LogP0.72
Rot. Bonds5

About methyl 3-(4-methyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)propanoate

methyl 3-(4-methyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)propanoate (PubChem CID 11619252) has the molecular formula C20H21N3O7S and a molecular weight of 447.47 g/mol. Its IUPAC name is methyl 3-(4-methyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-methyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)propanoate
PubChem CID11619252
Molecular FormulaC20H21N3O7S
Molecular Weight447.47 g/mol
Exact Mass447.11
IUPAC Namemethyl 3-(4-methyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)propanoate
SMILESCOC(=O)CCN1C(=O)c2c(C)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O
InChIInChI=1S/C20H21N3O7S/c1-12-17-18(20(26)23(19(17)25)6-5-16(24)29-2)14-11-13(3-4-15(14)21-12)31(27,28)22-7-9-30-10-8-22/h3-4,11H,5-10H2,1-2H3
InChIKeyPWNVFKQKJMOLAR-UHFFFAOYSA-N
XLogP0.72
TPSA123.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 3-(4-methyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)propanoate?
The IUPAC name of methyl 3-(4-methyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)propanoate (CID 11619252) is methyl 3-(4-methyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)propanoate.
What is the SMILES notation for methyl 3-(4-methyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)propanoate?
The canonical SMILES for methyl 3-(4-methyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)propanoate is COC(=O)CCN1C(=O)c2c(C)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O.
What is the InChIKey of methyl 3-(4-methyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)propanoate?
The InChIKey is PWNVFKQKJMOLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7S/c1-12-17-18(20(26)23(19(17)25)6-5-16(24)29-2)14-11-13(3-4-15(14)21-12)31(27,28)22-7-9-30-10-8-22/h3-4,11H,5-10H2,1-2H3.
What are the key properties of methyl 3-(4-methyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)propanoate?
methyl 3-(4-methyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)propanoate has a molecular weight of 447.47 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)propanoate is sourced from PubChem (CID 11619252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).