(1R,9S)-6-oxo-N-[2-(2-oxopiperidin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride

C19H27ClN4O3 — CID 172911722

IUPAC(1R,9S)-6-oxo-N-[2-(2-oxopiperidin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride
SMILESCl.O=C(NCCN1CCCCC1=O)c1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C19H26N4O3.ClH/c24-17-3-1-2-7-22(17)8-6-21-18(25)15-4-5-16-14-9-13(10-20-11-14)12-23(16)19(15)26;/h4-5,13-14,20H,1-3,6-12H2,(H,21,25);1H/t13-,14+;/m0./s1
InChIKeyIGCCQZUCZYRQGV-LMRHVHIWSA-N
MW394.90 g/mol
LogP0.72
Rot. Bonds4

About (1R,9S)-6-oxo-N-[2-(2-oxopiperidin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride

(1R,9S)-6-oxo-N-[2-(2-oxopiperidin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride (PubChem CID 172911722) has the molecular formula C19H27ClN4O3 and a molecular weight of 394.90 g/mol. Its IUPAC name is (1R,9S)-6-oxo-N-[2-(2-oxopiperidin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1R,9S)-6-oxo-N-[2-(2-oxopiperidin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride
PubChem CID172911722
Molecular FormulaC19H27ClN4O3
Molecular Weight394.90 g/mol
Exact Mass394.18
IUPAC Name(1R,9S)-6-oxo-N-[2-(2-oxopiperidin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride
SMILESCl.O=C(NCCN1CCCCC1=O)c1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C19H26N4O3.ClH/c24-17-3-1-2-7-22(17)8-6-21-18(25)15-4-5-16-14-9-13(10-20-11-14)12-23(16)19(15)26;/h4-5,13-14,20H,1-3,6-12H2,(H,21,25);1H/t13-,14+;/m0./s1
InChIKeyIGCCQZUCZYRQGV-LMRHVHIWSA-N
XLogP0.72
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-6-oxo-N-[2-(2-oxopiperidin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride with MolForge

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Related Compounds

(1R,9S)-6-oxo-N-(2-pyridin-2-ylsulfanylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172663336
(1R,9S)-N-[(3S)-1-benzylpiperidin-3-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172669601
(1R,9S)-N-(4-methoxycyclohexyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172663939
(1R,9S)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride
CID 172912455
(1R,9S)-6-oxo-11-pyridazin-3-yl-N-(2-pyrrolidin-1-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175644990
(1R,9S)-11-(2,5-dimethyl-1,2,4-triazol-3-yl)-6-oxo-N-(2-pyrrolidin-1-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175645407
(1R,9S)-6-oxo-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride
CID 172911258
(1R,9S)-6-oxo-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172674390
(1R,9S)-6-oxo-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172655924
(1R,9S)-N-[1-(furan-2-carbonyl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172656748
4-[2-(2-oxopyrrolidin-1-yl)ethylcarbamoyl]benzene-1,3-dicarboxylic acid
CID 134109822
(1R,9S)-5-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172664885

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-6-oxo-N-[2-(2-oxopiperidin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride?
The IUPAC name of (1R,9S)-6-oxo-N-[2-(2-oxopiperidin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride (CID 172911722) is (1R,9S)-6-oxo-N-[2-(2-oxopiperidin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride.
What is the SMILES notation for (1R,9S)-6-oxo-N-[2-(2-oxopiperidin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride?
The canonical SMILES for (1R,9S)-6-oxo-N-[2-(2-oxopiperidin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride is Cl.O=C(NCCN1CCCCC1=O)c1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1.
What is the InChIKey of (1R,9S)-6-oxo-N-[2-(2-oxopiperidin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride?
The InChIKey is IGCCQZUCZYRQGV-LMRHVHIWSA-N. The full InChI is InChI=1S/C19H26N4O3.ClH/c24-17-3-1-2-7-22(17)8-6-21-18(25)15-4-5-16-14-9-13(10-20-11-14)12-23(16)19(15)26;/h4-5,13-14,20H,1-3,6-12H2,(H,21,25);1H/t13-,14+;/m0./s1.
What are the key properties of (1R,9S)-6-oxo-N-[2-(2-oxopiperidin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride?
(1R,9S)-6-oxo-N-[2-(2-oxopiperidin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride has a molecular weight of 394.90 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-6-oxo-N-[2-(2-oxopiperidin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride is sourced from PubChem (CID 172911722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).