(1R,9S)-11-(cyclopent-3-ene-1-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H28N4O3 — CID 175644486

IUPAC(1R,9S)-11-(cyclopent-3-ene-1-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN(Cc1ccon1)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)C2CC=CC2)C1
InChIInChI=1S/C23H28N4O3/c1-25(15-20-8-9-30-24-20)13-18-6-7-21-19-10-16(12-27(21)23(18)29)11-26(14-19)22(28)17-4-2-3-5-17/h2-3,6-9,16-17,19H,4-5,10-15H2,1H3/t16-,19+/m0/s1
InChIKeyWRUHLAMZJHHMPD-QFBILLFUSA-N
MW408.50 g/mol
LogP2.38
Rot. Bonds5

About (1R,9S)-11-(cyclopent-3-ene-1-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(cyclopent-3-ene-1-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 175644486) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is (1R,9S)-11-(cyclopent-3-ene-1-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-(cyclopent-3-ene-1-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID175644486
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name(1R,9S)-11-(cyclopent-3-ene-1-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN(Cc1ccon1)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)C2CC=CC2)C1
InChIInChI=1S/C23H28N4O3/c1-25(15-20-8-9-30-24-20)13-18-6-7-21-19-10-16(12-27(21)23(18)29)11-26(14-19)22(28)17-4-2-3-5-17/h2-3,6-9,16-17,19H,4-5,10-15H2,1H3/t16-,19+/m0/s1
InChIKeyWRUHLAMZJHHMPD-QFBILLFUSA-N
XLogP2.38
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,9S)-11-(cyclopent-3-ene-1-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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

Launch Full Analysis

Related Compounds

(1R,9S)-11-(furan-3-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175641711
(1R,9S)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-11-[(1-methylpyrazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176501952
(1R,9S)-5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175642165
methyl 2-[[(1R,9S)-11-[(1R,3S)-3-aminocyclopentanecarbonyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl-methylamino]acetate
CID 175642651
(1R,9S)-11-(2-hydroxyacetyl)-5-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176504694
(1R,9S)-11-(cyclopentylmethyl)-5-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176506816
(1R,9S)-11-(1H-imidazole-5-carbonyl)-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175641612
(1R,9R)-11-(cyclohexanecarbonyl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162882680
2-[(1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
CID 175643582
(1R,9R)-11-(cyclohexanecarbonyl)-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162804078
(1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-11-[(1-methyltriazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175645781
(1R,9S)-5-[(4-ethylpiperazin-1-yl)methyl]-11-[(2S)-oxolane-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176500226

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(cyclopent-3-ene-1-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-(cyclopent-3-ene-1-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 175644486) is (1R,9S)-11-(cyclopent-3-ene-1-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-(cyclopent-3-ene-1-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-(cyclopent-3-ene-1-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CN(Cc1ccon1)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)C2CC=CC2)C1.
What is the InChIKey of (1R,9S)-11-(cyclopent-3-ene-1-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is WRUHLAMZJHHMPD-QFBILLFUSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-25(15-20-8-9-30-24-20)13-18-6-7-21-19-10-16(12-27(21)23(18)29)11-26(14-19)22(28)17-4-2-3-5-17/h2-3,6-9,16-17,19H,4-5,10-15H2,1H3/t16-,19+/m0/s1.
What are the key properties of (1R,9S)-11-(cyclopent-3-ene-1-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-(cyclopent-3-ene-1-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 408.50 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(cyclopent-3-ene-1-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 175644486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).