(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[(2S)-piperidine-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride

C25H32ClN3O3 — CID 171317249

IUPAC(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[(2S)-piperidine-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
SMILESCOc1cccc(C[C@H]2[C@H]3C[C@H](CN(C(=O)[C@@H]4CCCCN4)C3)c3cccc(=O)n32)c1.Cl
InChIInChI=1S/C25H31N3O3.ClH/c1-31-20-7-4-6-17(12-20)13-23-19-14-18(22-9-5-10-24(29)28(22)23)15-27(16-19)25(30)21-8-2-3-11-26-21;/h4-7,9-10,12,18-19,21,23,26H,2-3,8,11,13-16H2,1H3;1H/t18-,19+,21+,23+;/m1./s1
InChIKeyNXVUTIWCQFTKOD-GSNBXDQKSA-N
MW458.00 g/mol
LogP3.15
Rot. Bonds4

About (1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[(2S)-piperidine-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride

(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[(2S)-piperidine-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride (PubChem CID 171317249) has the molecular formula C25H32ClN3O3 and a molecular weight of 458.00 g/mol. Its IUPAC name is (1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[(2S)-piperidine-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride.

Molecular Properties

Compound Name(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[(2S)-piperidine-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
PubChem CID171317249
Molecular FormulaC25H32ClN3O3
Molecular Weight458.00 g/mol
Exact Mass457.21
IUPAC Name(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[(2S)-piperidine-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
SMILESCOc1cccc(C[C@H]2[C@H]3C[C@H](CN(C(=O)[C@@H]4CCCCN4)C3)c3cccc(=O)n32)c1.Cl
InChIInChI=1S/C25H31N3O3.ClH/c1-31-20-7-4-6-17(12-20)13-23-19-14-18(22-9-5-10-24(29)28(22)23)15-27(16-19)25(30)21-8-2-3-11-26-21;/h4-7,9-10,12,18-19,21,23,26H,2-3,8,11,13-16H2,1H3;1H/t18-,19+,21+,23+;/m1./s1
InChIKeyNXVUTIWCQFTKOD-GSNBXDQKSA-N
XLogP3.15
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.00
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[(2S)-piperidine-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride 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,8S,9S)-11-(1-aminocyclopentanecarbonyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 171316705
(1R,8S,9S)-11-[2-(cyclopropylamino)acetyl]-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164695925
(1R,8S,9S)-11-(1-aminocyclobutanecarbonyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164687879
(1R,8S,9S)-11-(1,3-dihydroxypropan-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164692395
(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(2-methyl-1,3-oxazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164688975
[(2R,4R)-4-hydroxypyrrolidin-2-yl]-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone;dihydrochloride
CID 171321841
(1R,8S,9S)-11-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;formic acid
CID 171317339
(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(5-methyl-1,2,4-oxadiazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 165422992
formic acid;(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 166599766
(3-methoxyphenyl)methyl (2R)-piperidine-2-carboxylate
CID 79034994
2-[(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-3-carbonitrile
CID 164692122
1-(azepan-2-yl)-2-(3-methoxyphenyl)ethanone
CID 116582555

Frequently Asked Questions

What is the IUPAC name of (1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[(2S)-piperidine-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?
The IUPAC name of (1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[(2S)-piperidine-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride (CID 171317249) is (1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[(2S)-piperidine-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride.
What is the SMILES notation for (1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[(2S)-piperidine-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?
The canonical SMILES for (1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[(2S)-piperidine-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride is COc1cccc(C[C@H]2[C@H]3C[C@H](CN(C(=O)[C@@H]4CCCCN4)C3)c3cccc(=O)n32)c1.Cl.
What is the InChIKey of (1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[(2S)-piperidine-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?
The InChIKey is NXVUTIWCQFTKOD-GSNBXDQKSA-N. The full InChI is InChI=1S/C25H31N3O3.ClH/c1-31-20-7-4-6-17(12-20)13-23-19-14-18(22-9-5-10-24(29)28(22)23)15-27(16-19)25(30)21-8-2-3-11-26-21;/h4-7,9-10,12,18-19,21,23,26H,2-3,8,11,13-16H2,1H3;1H/t18-,19+,21+,23+;/m1./s1.
What are the key properties of (1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[(2S)-piperidine-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?
(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[(2S)-piperidine-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride has a molecular weight of 458.00 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[(2S)-piperidine-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride is sourced from PubChem (CID 171317249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).