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

C24H32N2O2 — CID 165426419

IUPAC(1R,8S,9S)-11-(3-phenylmethoxypropyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(CCCOCc3ccccc3)C2)c2cccc(=O)n21
InChIInChI=1S/C24H32N2O2/c1-2-8-22-20-15-21(23-11-6-12-24(27)26(22)23)17-25(16-20)13-7-14-28-18-19-9-4-3-5-10-19/h3-6,9-12,20-22H,2,7-8,13-18H2,1H3/t20-,21+,22-/m0/s1
InChIKeyVPGBDSMOFDNNKL-BDTNDASRSA-N
MW380.53 g/mol
LogP4.22
Rot. Bonds8

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

(1R,8S,9S)-11-(3-phenylmethoxypropyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 165426419) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is (1R,8S,9S)-11-(3-phenylmethoxypropyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,8S,9S)-11-(3-phenylmethoxypropyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID165426419
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Name(1R,8S,9S)-11-(3-phenylmethoxypropyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(CCCOCc3ccccc3)C2)c2cccc(=O)n21
InChIInChI=1S/C24H32N2O2/c1-2-8-22-20-15-21(23-11-6-12-24(27)26(22)23)17-25(16-20)13-7-14-28-18-19-9-4-3-5-10-19/h3-6,9-12,20-22H,2,7-8,13-18H2,1H3/t20-,21+,22-/m0/s1
InChIKeyVPGBDSMOFDNNKL-BDTNDASRSA-N
XLogP4.22
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[(1R,8R,9S)-6-oxo-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide
CID 169415385
N,N-dimethyl-3-[(1R,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propane-1-sulfonamide
CID 164688597
(1R,8S,9S)-11-(cyclobutanecarbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163314356
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)-11-[(1-methylpyrrolo[2,3-b]pyridin-3-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164688574
(1R,8S,9S)-11-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163312706
(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)-8-propyl-11-(3-pyrazin-2-ylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163319040
4-[[(1R,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzoic acid
CID 164689317
(5R)-3,5-dimethyl-1-[3-(3-phenylpropoxy)propyl]piperidine
CID 58747936
(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
(1R,8S,9S)-11-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164695471

Frequently Asked Questions

What is the IUPAC name of (1R,8S,9S)-11-(3-phenylmethoxypropyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,8S,9S)-11-(3-phenylmethoxypropyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 165426419) is (1R,8S,9S)-11-(3-phenylmethoxypropyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,8S,9S)-11-(3-phenylmethoxypropyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,8S,9S)-11-(3-phenylmethoxypropyl)-8-propyl-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(CCCOCc3ccccc3)C2)c2cccc(=O)n21.
What is the InChIKey of (1R,8S,9S)-11-(3-phenylmethoxypropyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is VPGBDSMOFDNNKL-BDTNDASRSA-N. The full InChI is InChI=1S/C24H32N2O2/c1-2-8-22-20-15-21(23-11-6-12-24(27)26(22)23)17-25(16-20)13-7-14-28-18-19-9-4-3-5-10-19/h3-6,9-12,20-22H,2,7-8,13-18H2,1H3/t20-,21+,22-/m0/s1.
What are the key properties of (1R,8S,9S)-11-(3-phenylmethoxypropyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,8S,9S)-11-(3-phenylmethoxypropyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 380.53 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S)-11-(3-phenylmethoxypropyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 165426419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).