3-methyl-1-[3-(3-methyl-2,5-dioxopyrrol-1-yl)-5-[4-(2-oxochromene-3-carbonyl)piperazine-1-carbonyl]phenyl]pyrrole-2,5-dione

C31H24N4O8 — CID 140696433

IUPAC3-methyl-1-[3-(3-methyl-2,5-dioxopyrrol-1-yl)-5-[4-(2-oxochromene-3-carbonyl)piperazine-1-carbonyl]phenyl]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(c2cc(C(=O)N3CCN(C(=O)c4cc5ccccc5oc4=O)CC3)cc(N3C(=O)C=C(C)C3=O)c2)C1=O
InChIInChI=1S/C31H24N4O8/c1-17-11-25(36)34(27(17)38)21-13-20(14-22(16-21)35-26(37)12-18(2)28(35)39)29(40)32-7-9-33(10-8-32)30(41)23-15-19-5-3-4-6-24(19)43-31(23)42/h3-6,11-16H,7-10H2,1-2H3
InChIKeyISWYGAUBZBCULN-UHFFFAOYSA-N
MW580.55 g/mol
LogP2.03
Rot. Bonds4

About 3-methyl-1-[3-(3-methyl-2,5-dioxopyrrol-1-yl)-5-[4-(2-oxochromene-3-carbonyl)piperazine-1-carbonyl]phenyl]pyrrole-2,5-dione

3-methyl-1-[3-(3-methyl-2,5-dioxopyrrol-1-yl)-5-[4-(2-oxochromene-3-carbonyl)piperazine-1-carbonyl]phenyl]pyrrole-2,5-dione (PubChem CID 140696433) has the molecular formula C31H24N4O8 and a molecular weight of 580.55 g/mol. Its IUPAC name is 3-methyl-1-[3-(3-methyl-2,5-dioxopyrrol-1-yl)-5-[4-(2-oxochromene-3-carbonyl)piperazine-1-carbonyl]phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-[3-(3-methyl-2,5-dioxopyrrol-1-yl)-5-[4-(2-oxochromene-3-carbonyl)piperazine-1-carbonyl]phenyl]pyrrole-2,5-dione
PubChem CID140696433
Molecular FormulaC31H24N4O8
Molecular Weight580.55 g/mol
Exact Mass580.16
IUPAC Name3-methyl-1-[3-(3-methyl-2,5-dioxopyrrol-1-yl)-5-[4-(2-oxochromene-3-carbonyl)piperazine-1-carbonyl]phenyl]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(c2cc(C(=O)N3CCN(C(=O)c4cc5ccccc5oc4=O)CC3)cc(N3C(=O)C=C(C)C3=O)c2)C1=O
InChIInChI=1S/C31H24N4O8/c1-17-11-25(36)34(27(17)38)21-13-20(14-22(16-21)35-26(37)12-18(2)28(35)39)29(40)32-7-9-33(10-8-32)30(41)23-15-19-5-3-4-6-24(19)43-31(23)42/h3-6,11-16H,7-10H2,1-2H3
InChIKeyISWYGAUBZBCULN-UHFFFAOYSA-N
XLogP2.03
TPSA145.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.55
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-methyl-1-[3-(3-methyl-2,5-dioxopyrrol-1-yl)-5-[4-(2-oxochromene-3-carbonyl)piperazine-1-carbonyl]phenyl]pyrrole-2,5-dione with MolForge

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Related Compounds

3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]chromen-2-one
CID 39572437
3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
3-(azepane-1-carbonyl)chromen-2-one
CID 716526
methyl 4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate
CID 110803234
3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one
CID 19132809
3-(4-cyclopropylpiperazine-1-carbonyl)chromen-2-one
CID 86853717
3-(4-propanoyl-1,4-diazepane-1-carbonyl)chromen-2-one
CID 110805717
3-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 9109783
N-[2-[[3,5-bis(3-methyl-2,5-dioxopyrrol-1-yl)benzoyl]amino]cyclohexyl]-7-methoxy-2-oxochromene-3-carboxamide
CID 75580785
N-methyl-2-[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 171914495
3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 8642896
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]chromen-2-one
CID 35610527

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(3-methyl-2,5-dioxopyrrol-1-yl)-5-[4-(2-oxochromene-3-carbonyl)piperazine-1-carbonyl]phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-[3-(3-methyl-2,5-dioxopyrrol-1-yl)-5-[4-(2-oxochromene-3-carbonyl)piperazine-1-carbonyl]phenyl]pyrrole-2,5-dione (CID 140696433) is 3-methyl-1-[3-(3-methyl-2,5-dioxopyrrol-1-yl)-5-[4-(2-oxochromene-3-carbonyl)piperazine-1-carbonyl]phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-[3-(3-methyl-2,5-dioxopyrrol-1-yl)-5-[4-(2-oxochromene-3-carbonyl)piperazine-1-carbonyl]phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-[3-(3-methyl-2,5-dioxopyrrol-1-yl)-5-[4-(2-oxochromene-3-carbonyl)piperazine-1-carbonyl]phenyl]pyrrole-2,5-dione is CC1=CC(=O)N(c2cc(C(=O)N3CCN(C(=O)c4cc5ccccc5oc4=O)CC3)cc(N3C(=O)C=C(C)C3=O)c2)C1=O.
What is the InChIKey of 3-methyl-1-[3-(3-methyl-2,5-dioxopyrrol-1-yl)-5-[4-(2-oxochromene-3-carbonyl)piperazine-1-carbonyl]phenyl]pyrrole-2,5-dione?
The InChIKey is ISWYGAUBZBCULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O8/c1-17-11-25(36)34(27(17)38)21-13-20(14-22(16-21)35-26(37)12-18(2)28(35)39)29(40)32-7-9-33(10-8-32)30(41)23-15-19-5-3-4-6-24(19)43-31(23)42/h3-6,11-16H,7-10H2,1-2H3.
What are the key properties of 3-methyl-1-[3-(3-methyl-2,5-dioxopyrrol-1-yl)-5-[4-(2-oxochromene-3-carbonyl)piperazine-1-carbonyl]phenyl]pyrrole-2,5-dione?
3-methyl-1-[3-(3-methyl-2,5-dioxopyrrol-1-yl)-5-[4-(2-oxochromene-3-carbonyl)piperazine-1-carbonyl]phenyl]pyrrole-2,5-dione has a molecular weight of 580.55 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(3-methyl-2,5-dioxopyrrol-1-yl)-5-[4-(2-oxochromene-3-carbonyl)piperazine-1-carbonyl]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 140696433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).