(1R,8S,9S)-8-propyl-11-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H29N3O2 — CID 164699901

IUPAC(1R,8S,9S)-8-propyl-11-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3cnc4c(c3)CCCC4)C2)c2cccc(=O)n21
InChIInChI=1S/C24H29N3O2/c1-2-6-21-18-12-19(22-9-5-10-23(28)27(21)22)15-26(14-18)24(29)17-11-16-7-3-4-8-20(16)25-13-17/h5,9-11,13,18-19,21H,2-4,6-8,12,14-15H2,1H3/t18-,19+,21-/m0/s1
InChIKeyZQIPJLVSVMQMOT-ZVDOUQERSA-N
MW391.52 g/mol
LogP3.72
Rot. Bonds3

About (1R,8S,9S)-8-propyl-11-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,8S,9S)-8-propyl-11-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 164699901) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is (1R,8S,9S)-8-propyl-11-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,8S,9S)-8-propyl-11-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID164699901
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name(1R,8S,9S)-8-propyl-11-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3cnc4c(c3)CCCC4)C2)c2cccc(=O)n21
InChIInChI=1S/C24H29N3O2/c1-2-6-21-18-12-19(22-9-5-10-23(28)27(21)22)15-26(14-18)24(29)17-11-16-7-3-4-8-20(16)25-13-17/h5,9-11,13,18-19,21H,2-4,6-8,12,14-15H2,1H3/t18-,19+,21-/m0/s1
InChIKeyZQIPJLVSVMQMOT-ZVDOUQERSA-N
XLogP3.72
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,8S,9S)-8-propyl-11-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,8S,9S)-11-(cyclobutanecarbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163314356
(1R,8S,9S)-8-propyl-11-[4-(tetrazol-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163307666
1,3-dimethyl-6-[(1R,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]pyrimidine-2,4-dione
CID 163317711
(1R,8S,9S)-8-propyl-11-(3-pyrazin-2-ylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163319040
(1R,8S,9S)-11-(2-amino-1,3-thiazole-5-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163314753
(1R,8S,9S)-11-(3-fluoro-4-hydroxybenzoyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 165421167
(1R,8S,9S)-11-[3-[(2-fluorophenyl)methyl]azetidine-3-carbonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164695113
(1R,8S,9S)-11-(2-ethoxypyridine-3-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163314065
formic acid;(1R,8R,9S)-8-(hydroxymethyl)-11-(1H-pyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171339927
(1R,8S,9S)-11-(2-amino-1,3-thiazole-4-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163317763
(1R,8S,9S)-11-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164692046
(1R,8S,9S)-8-(3-methylbutyl)-11-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163318469

Frequently Asked Questions

What is the IUPAC name of (1R,8S,9S)-8-propyl-11-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,8S,9S)-8-propyl-11-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 164699901) is (1R,8S,9S)-8-propyl-11-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,8S,9S)-8-propyl-11-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,8S,9S)-8-propyl-11-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3cnc4c(c3)CCCC4)C2)c2cccc(=O)n21.
What is the InChIKey of (1R,8S,9S)-8-propyl-11-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is ZQIPJLVSVMQMOT-ZVDOUQERSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-2-6-21-18-12-19(22-9-5-10-23(28)27(21)22)15-26(14-18)24(29)17-11-16-7-3-4-8-20(16)25-13-17/h5,9-11,13,18-19,21H,2-4,6-8,12,14-15H2,1H3/t18-,19+,21-/m0/s1.
What are the key properties of (1R,8S,9S)-8-propyl-11-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,8S,9S)-8-propyl-11-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 391.52 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S)-8-propyl-11-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 164699901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).