4-[4-(5-acetylcyclohepta-1,4,6-trien-1-yl)piperazine-1-carbonyl]-3-(1,5-dimethylpyrrol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one

C30H34N4O3 — CID 143540111

IUPAC4-[4-(5-acetylcyclohepta-1,4,6-trien-1-yl)piperazine-1-carbonyl]-3-(1,5-dimethylpyrrol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCC(=O)C1=CCC=C(N2CCN(C(=O)C3c4ccccc4C(=O)N(C)C3c3cc(C)n(C)c3)CC2)C=C1
InChIInChI=1S/C30H34N4O3/c1-20-18-23(19-31(20)3)28-27(25-10-5-6-11-26(25)29(36)32(28)4)30(37)34-16-14-33(15-17-34)24-9-7-8-22(12-13-24)21(2)35/h5-6,8-13,18-19,27-28H,7,14-17H2,1-4H3
InChIKeyAMIPTTOZCBQICU-UHFFFAOYSA-N
MW498.63 g/mol
LogP3.75
Rot. Bonds4

About 4-[4-(5-acetylcyclohepta-1,4,6-trien-1-yl)piperazine-1-carbonyl]-3-(1,5-dimethylpyrrol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one

4-[4-(5-acetylcyclohepta-1,4,6-trien-1-yl)piperazine-1-carbonyl]-3-(1,5-dimethylpyrrol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 143540111) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is 4-[4-(5-acetylcyclohepta-1,4,6-trien-1-yl)piperazine-1-carbonyl]-3-(1,5-dimethylpyrrol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4-[4-(5-acetylcyclohepta-1,4,6-trien-1-yl)piperazine-1-carbonyl]-3-(1,5-dimethylpyrrol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one
PubChem CID143540111
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Name4-[4-(5-acetylcyclohepta-1,4,6-trien-1-yl)piperazine-1-carbonyl]-3-(1,5-dimethylpyrrol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCC(=O)C1=CCC=C(N2CCN(C(=O)C3c4ccccc4C(=O)N(C)C3c3cc(C)n(C)c3)CC2)C=C1
InChIInChI=1S/C30H34N4O3/c1-20-18-23(19-31(20)3)28-27(25-10-5-6-11-26(25)29(36)32(28)4)30(37)34-16-14-33(15-17-34)24-9-7-8-22(12-13-24)21(2)35/h5-6,8-13,18-19,27-28H,7,14-17H2,1-4H3
InChIKeyAMIPTTOZCBQICU-UHFFFAOYSA-N
XLogP3.75
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-(5-acetylcyclohepta-1,4,6-trien-1-yl)piperazine-1-carbonyl]-3-(1,5-dimethylpyrrol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-acetylcyclohepta-1,4,6-trien-1-yl)piperazine-1-carbonyl]-3-(1,5-dimethylpyrrol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 4-[4-(5-acetylcyclohepta-1,4,6-trien-1-yl)piperazine-1-carbonyl]-3-(1,5-dimethylpyrrol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one (CID 143540111) is 4-[4-(5-acetylcyclohepta-1,4,6-trien-1-yl)piperazine-1-carbonyl]-3-(1,5-dimethylpyrrol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 4-[4-(5-acetylcyclohepta-1,4,6-trien-1-yl)piperazine-1-carbonyl]-3-(1,5-dimethylpyrrol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 4-[4-(5-acetylcyclohepta-1,4,6-trien-1-yl)piperazine-1-carbonyl]-3-(1,5-dimethylpyrrol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one is CC(=O)C1=CCC=C(N2CCN(C(=O)C3c4ccccc4C(=O)N(C)C3c3cc(C)n(C)c3)CC2)C=C1.
What is the InChIKey of 4-[4-(5-acetylcyclohepta-1,4,6-trien-1-yl)piperazine-1-carbonyl]-3-(1,5-dimethylpyrrol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is AMIPTTOZCBQICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-20-18-23(19-31(20)3)28-27(25-10-5-6-11-26(25)29(36)32(28)4)30(37)34-16-14-33(15-17-34)24-9-7-8-22(12-13-24)21(2)35/h5-6,8-13,18-19,27-28H,7,14-17H2,1-4H3.
What are the key properties of 4-[4-(5-acetylcyclohepta-1,4,6-trien-1-yl)piperazine-1-carbonyl]-3-(1,5-dimethylpyrrol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one?
4-[4-(5-acetylcyclohepta-1,4,6-trien-1-yl)piperazine-1-carbonyl]-3-(1,5-dimethylpyrrol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 498.63 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-acetylcyclohepta-1,4,6-trien-1-yl)piperazine-1-carbonyl]-3-(1,5-dimethylpyrrol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 143540111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).