(1R,8R,9S)-6-oxo-N-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride

C21H26ClN3O3 — CID 171708052

IUPAC(1R,8R,9S)-6-oxo-N-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride
SMILESCl.O=C(NCCOCc1ccccc1)[C@H]1[C@@H]2CNC[C@@H](C2)c2cccc(=O)n21
InChIInChI=1S/C21H25N3O3.ClH/c25-19-8-4-7-18-16-11-17(13-22-12-16)20(24(18)19)21(26)23-9-10-27-14-15-5-2-1-3-6-15;/h1-8,16-17,20,22H,9-14H2,(H,23,26);1H/t16-,17+,20-;/m1./s1
InChIKeyZQMORNHFFYXSQU-VYZBTARASA-N
MW403.91 g/mol
LogP1.85
Rot. Bonds6

About (1R,8R,9S)-6-oxo-N-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride

(1R,8R,9S)-6-oxo-N-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride (PubChem CID 171708052) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is (1R,8R,9S)-6-oxo-N-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1R,8R,9S)-6-oxo-N-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride
PubChem CID171708052
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name(1R,8R,9S)-6-oxo-N-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride
SMILESCl.O=C(NCCOCc1ccccc1)[C@H]1[C@@H]2CNC[C@@H](C2)c2cccc(=O)n21
InChIInChI=1S/C21H25N3O3.ClH/c25-19-8-4-7-18-16-11-17(13-22-12-16)20(24(18)19)21(26)23-9-10-27-14-15-5-2-1-3-6-15;/h1-8,16-17,20,22H,9-14H2,(H,23,26);1H/t16-,17+,20-;/m1./s1
InChIKeyZQMORNHFFYXSQU-VYZBTARASA-N
XLogP1.85
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,8R,9S)-6-oxo-N-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride with MolForge

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Related Compounds

(1R,8R,9S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride
CID 171707436
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-(2-phenylmethoxyethyl)piperidine-4-carboxamide
CID 89441554
4-hydroxy-N-(2-phenylmethoxyethyl)pyrrolidine-2-carboxamide
CID 119770161
2-(1,3-benzodioxol-5-yl)-N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide;hydrochloride
CID 171709681
acetic acid;(1R,8R,9S)-8-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171707486
(1R,8S,9S)-11-(3-phenylmethoxypropyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 165426419
(1R,8R,9S)-11-acetyl-N-(azetidin-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid
CID 171710710
(1R,8R,9S)-8-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 169412067
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylmethoxyethyl)pyrrolidine-3-carboxamide
CID 120930618
N-(2-phenylmethoxyethyl)-2-[(3R)-pyrrolidin-3-yl]acetamide
CID 99624808
(1S,3R,4R)-3-amino-4-methoxy-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide;hydrochloride
CID 155940396

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S)-6-oxo-N-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride?
The IUPAC name of (1R,8R,9S)-6-oxo-N-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride (CID 171708052) is (1R,8R,9S)-6-oxo-N-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride.
What is the SMILES notation for (1R,8R,9S)-6-oxo-N-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride?
The canonical SMILES for (1R,8R,9S)-6-oxo-N-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride is Cl.O=C(NCCOCc1ccccc1)[C@H]1[C@@H]2CNC[C@@H](C2)c2cccc(=O)n21.
What is the InChIKey of (1R,8R,9S)-6-oxo-N-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride?
The InChIKey is ZQMORNHFFYXSQU-VYZBTARASA-N. The full InChI is InChI=1S/C21H25N3O3.ClH/c25-19-8-4-7-18-16-11-17(13-22-12-16)20(24(18)19)21(26)23-9-10-27-14-15-5-2-1-3-6-15;/h1-8,16-17,20,22H,9-14H2,(H,23,26);1H/t16-,17+,20-;/m1./s1.
What are the key properties of (1R,8R,9S)-6-oxo-N-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride?
(1R,8R,9S)-6-oxo-N-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride has a molecular weight of 403.91 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S)-6-oxo-N-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride is sourced from PubChem (CID 171708052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).