(1R,2S,8R,9S)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;hydrochloride

C17H27ClN6O2 — CID 171708045

IUPAC(1R,2S,8R,9S)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;hydrochloride
SMILESCc1nc(CCNC(=O)[C@H]2[C@@H]3CNC[C@@H](C3)[C@@H]3CCCC(=O)N32)n[nH]1.Cl
InChIInChI=1S/C17H26N6O2.ClH/c1-10-20-14(22-21-10)5-6-19-17(25)16-12-7-11(8-18-9-12)13-3-2-4-15(24)23(13)16;/h11-13,16,18H,2-9H2,1H3,(H,19,25)(H,20,21,22);1H/t11-,12+,13+,16-;/m1./s1
InChIKeyGBPJQVWFSFUTIB-JNOSLGQLSA-N
MW382.90 g/mol
LogP0.18
Rot. Bonds4

About (1R,2S,8R,9S)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;hydrochloride

(1R,2S,8R,9S)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;hydrochloride (PubChem CID 171708045) has the molecular formula C17H27ClN6O2 and a molecular weight of 382.90 g/mol. Its IUPAC name is (1R,2S,8R,9S)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1R,2S,8R,9S)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;hydrochloride
PubChem CID171708045
Molecular FormulaC17H27ClN6O2
Molecular Weight382.90 g/mol
Exact Mass382.19
IUPAC Name(1R,2S,8R,9S)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;hydrochloride
SMILESCc1nc(CCNC(=O)[C@H]2[C@@H]3CNC[C@@H](C3)[C@@H]3CCCC(=O)N32)n[nH]1.Cl
InChIInChI=1S/C17H26N6O2.ClH/c1-10-20-14(22-21-10)5-6-19-17(25)16-12-7-11(8-18-9-12)13-3-2-4-15(24)23(13)16;/h11-13,16,18H,2-9H2,1H3,(H,19,25)(H,20,21,22);1H/t11-,12+,13+,16-;/m1./s1
InChIKeyGBPJQVWFSFUTIB-JNOSLGQLSA-N
XLogP0.18
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,2S,8R,9S)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;hydrochloride with MolForge

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Related Compounds

(1R,2S,8R,9S)-6-oxo-N-[3-(2H-tetrazol-5-yl)propyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;hydrochloride
CID 171708238
(1R,2S,8R,9S)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;dihydrochloride
CID 171329703
(1R,8R,9S)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171910664
(1R,2S,8R,9S)-8-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride
CID 171709757
(3R,6S)-1-acetyl-6-amino-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]azepane-3-carboxamide;hydrochloride
CID 166599061
(1R,2S,8R,9S)-8-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride
CID 171710683
(1R,2S,8R,9S)-11-benzyl-N-[2-(1H-imidazol-2-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171908673
4-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-oxo-6-piperidin-3-ylpyran-3-carboxamide
CID 169412165
(1R,2S,8R,9S)-N-[2-(furan-2-yl)ethyl]-11-(2-hydroxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171386993
2,3-dimethyl-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]imidazo[4,5-b]pyridine-7-carboxamide;dihydrochloride
CID 171324997
(1S,2S,8R,9R)-11-(5-methyl-1,2,4-oxadiazol-3-yl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171991815
(1R,2S,8R,9S)-N-(2-methoxyethyl)-6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171388147

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8R,9S)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;hydrochloride?
The IUPAC name of (1R,2S,8R,9S)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;hydrochloride (CID 171708045) is (1R,2S,8R,9S)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;hydrochloride.
What is the SMILES notation for (1R,2S,8R,9S)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;hydrochloride?
The canonical SMILES for (1R,2S,8R,9S)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;hydrochloride is Cc1nc(CCNC(=O)[C@H]2[C@@H]3CNC[C@@H](C3)[C@@H]3CCCC(=O)N32)n[nH]1.Cl.
What is the InChIKey of (1R,2S,8R,9S)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;hydrochloride?
The InChIKey is GBPJQVWFSFUTIB-JNOSLGQLSA-N. The full InChI is InChI=1S/C17H26N6O2.ClH/c1-10-20-14(22-21-10)5-6-19-17(25)16-12-7-11(8-18-9-12)13-3-2-4-15(24)23(13)16;/h11-13,16,18H,2-9H2,1H3,(H,19,25)(H,20,21,22);1H/t11-,12+,13+,16-;/m1./s1.
What are the key properties of (1R,2S,8R,9S)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;hydrochloride?
(1R,2S,8R,9S)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;hydrochloride has a molecular weight of 382.90 g/mol, XLogP of 0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8R,9S)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;hydrochloride is sourced from PubChem (CID 171708045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).