11-[3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C25H26ClN3O2 — CID 163046426

IUPAC11-[3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(CC(Cn1cccc1)c1ccc(Cl)cc1)N1CC2CC(C1)c1cccc(=O)n1C2
InChIInChI=1S/C25H26ClN3O2/c26-22-8-6-19(7-9-22)20(16-27-10-1-2-11-27)13-25(31)28-14-18-12-21(17-28)23-4-3-5-24(30)29(23)15-18/h1-11,18,20-21H,12-17H2
InChIKeyVTMIMYUXFMQXEU-UHFFFAOYSA-N
MW435.96 g/mol
LogP4.12
Rot. Bonds5

About 11-[3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 163046426) has the molecular formula C25H26ClN3O2 and a molecular weight of 435.96 g/mol. Its IUPAC name is 11-[3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-[3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID163046426
Molecular FormulaC25H26ClN3O2
Molecular Weight435.96 g/mol
Exact Mass435.17
IUPAC Name11-[3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(CC(Cn1cccc1)c1ccc(Cl)cc1)N1CC2CC(C1)c1cccc(=O)n1C2
InChIInChI=1S/C25H26ClN3O2/c26-22-8-6-19(7-9-22)20(16-27-10-1-2-11-27)13-25(31)28-14-18-12-21(17-28)23-4-3-5-24(30)29(23)15-18/h1-11,18,20-21H,12-17H2
InChIKeyVTMIMYUXFMQXEU-UHFFFAOYSA-N
XLogP4.12
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,9S)-11-[(3S)-3-(4-chlorophenyl)-4-(tetrazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982825
(1R,9S)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99993018
(1R,9S)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40650581
(1S)-11-(4-aminobutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131664850
(1S,9R)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 164643740
11-[2-(6-chloroindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 123132709
11-(2-cyclopentylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084354
(1R,9S)-11-[(2R)-2-pyrrol-1-ylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 124939274
(3R)-3-(4-chlorophenyl)-1-(4-methylpiperazin-1-yl)-4-pyrrol-1-ylbutan-1-one
CID 124878800
4-chloro-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]benzamide
CID 44821173
11-[3-(oxolan-2-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3776075
(1R,9S)-11-[2-(4-chloroindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99999053

Frequently Asked Questions

What is the IUPAC name of 11-[3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-[3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 163046426) is 11-[3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-[3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-[3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(CC(Cn1cccc1)c1ccc(Cl)cc1)N1CC2CC(C1)c1cccc(=O)n1C2.
What is the InChIKey of 11-[3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is VTMIMYUXFMQXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O2/c26-22-8-6-19(7-9-22)20(16-27-10-1-2-11-27)13-25(31)28-14-18-12-21(17-28)23-4-3-5-24(30)29(23)15-18/h1-11,18,20-21H,12-17H2.
What are the key properties of 11-[3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-[3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 435.96 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 163046426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).