2-(8-morpholin-4-ylsulfonyl-1,3-dioxo-4-phenylpyrrolo[3,4-c]quinolin-2-yl)ethyl acetate

C25H23N3O7S — CID 11398098

IUPAC2-(8-morpholin-4-ylsulfonyl-1,3-dioxo-4-phenylpyrrolo[3,4-c]quinolin-2-yl)ethyl acetate
SMILESCC(=O)OCCN1C(=O)c2c(-c3ccccc3)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O
InChIInChI=1S/C25H23N3O7S/c1-16(29)35-14-11-28-24(30)21-19-15-18(36(32,33)27-9-12-34-13-10-27)7-8-20(19)26-23(22(21)25(28)31)17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3
InChIKeyMVLRENWOCUDNRK-UHFFFAOYSA-N
MW509.54 g/mol
LogP2.08
Rot. Bonds6

About 2-(8-morpholin-4-ylsulfonyl-1,3-dioxo-4-phenylpyrrolo[3,4-c]quinolin-2-yl)ethyl acetate

2-(8-morpholin-4-ylsulfonyl-1,3-dioxo-4-phenylpyrrolo[3,4-c]quinolin-2-yl)ethyl acetate (PubChem CID 11398098) has the molecular formula C25H23N3O7S and a molecular weight of 509.54 g/mol. Its IUPAC name is 2-(8-morpholin-4-ylsulfonyl-1,3-dioxo-4-phenylpyrrolo[3,4-c]quinolin-2-yl)ethyl acetate.

Molecular Properties

Compound Name2-(8-morpholin-4-ylsulfonyl-1,3-dioxo-4-phenylpyrrolo[3,4-c]quinolin-2-yl)ethyl acetate
PubChem CID11398098
Molecular FormulaC25H23N3O7S
Molecular Weight509.54 g/mol
Exact Mass509.13
IUPAC Name2-(8-morpholin-4-ylsulfonyl-1,3-dioxo-4-phenylpyrrolo[3,4-c]quinolin-2-yl)ethyl acetate
SMILESCC(=O)OCCN1C(=O)c2c(-c3ccccc3)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O
InChIInChI=1S/C25H23N3O7S/c1-16(29)35-14-11-28-24(30)21-19-15-18(36(32,33)27-9-12-34-13-10-27)7-8-20(19)26-23(22(21)25(28)31)17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3
InChIKeyMVLRENWOCUDNRK-UHFFFAOYSA-N
XLogP2.08
TPSA123.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.54
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(8-morpholin-4-ylsulfonyl-1,3-dioxo-4-phenylpyrrolo[3,4-c]quinolin-2-yl)ethyl acetate?
The IUPAC name of 2-(8-morpholin-4-ylsulfonyl-1,3-dioxo-4-phenylpyrrolo[3,4-c]quinolin-2-yl)ethyl acetate (CID 11398098) is 2-(8-morpholin-4-ylsulfonyl-1,3-dioxo-4-phenylpyrrolo[3,4-c]quinolin-2-yl)ethyl acetate.
What is the SMILES notation for 2-(8-morpholin-4-ylsulfonyl-1,3-dioxo-4-phenylpyrrolo[3,4-c]quinolin-2-yl)ethyl acetate?
The canonical SMILES for 2-(8-morpholin-4-ylsulfonyl-1,3-dioxo-4-phenylpyrrolo[3,4-c]quinolin-2-yl)ethyl acetate is CC(=O)OCCN1C(=O)c2c(-c3ccccc3)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O.
What is the InChIKey of 2-(8-morpholin-4-ylsulfonyl-1,3-dioxo-4-phenylpyrrolo[3,4-c]quinolin-2-yl)ethyl acetate?
The InChIKey is MVLRENWOCUDNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O7S/c1-16(29)35-14-11-28-24(30)21-19-15-18(36(32,33)27-9-12-34-13-10-27)7-8-20(19)26-23(22(21)25(28)31)17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3.
What are the key properties of 2-(8-morpholin-4-ylsulfonyl-1,3-dioxo-4-phenylpyrrolo[3,4-c]quinolin-2-yl)ethyl acetate?
2-(8-morpholin-4-ylsulfonyl-1,3-dioxo-4-phenylpyrrolo[3,4-c]quinolin-2-yl)ethyl acetate has a molecular weight of 509.54 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-morpholin-4-ylsulfonyl-1,3-dioxo-4-phenylpyrrolo[3,4-c]quinolin-2-yl)ethyl acetate is sourced from PubChem (CID 11398098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).