(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

C17H22N6O2 — CID 171910664

IUPAC(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
SMILESCc1nc(CCNC(=O)[C@H]2[C@@H]3CNC[C@@H](C3)c3cccc(=O)n32)n[nH]1
InChIInChI=1S/C17H22N6O2/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/h2-4,11-12,16,18H,5-9H2,1H3,(H,19,25)(H,20,21,22)/t11-,12+,16-/m1/s1
InChIKeyNJMVLRHXVVRLLJ-BFQNTYOBSA-N
MW342.40 g/mol
LogP-0.12
Rot. Bonds4

About (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

(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 (PubChem CID 171910664) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171910664
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name(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
SMILESCc1nc(CCNC(=O)[C@H]2[C@@H]3CNC[C@@H](C3)c3cccc(=O)n32)n[nH]1
InChIInChI=1S/C17H22N6O2/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/h2-4,11-12,16,18H,5-9H2,1H3,(H,19,25)(H,20,21,22)/t11-,12+,16-/m1/s1
InChIKeyNJMVLRHXVVRLLJ-BFQNTYOBSA-N
XLogP-0.12
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(1R,8R,9S)-N-[(6-methoxy-3-pyridinyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride
CID 171711480
(1R,8R,9S)-11-acetyl-6-oxo-N-[2-(1H-pyrazol-5-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 169422383
(1R,8R,9S)-6-oxo-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride
CID 171708012
(1R,8R,9S)-8-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 171329939
(1R,8R,9S)-11-acetyl-N-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid
CID 171708893
(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
(1R,8R,9S)-8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 171709797
(1R,8R,9S)-11-acetyl-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 169416828
3-(2-methyl-1,3-thiazol-4-yl)-N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]propanamide;hydrochloride
CID 171710319
(1S,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]trideca-2,4-diene-8-carboxamide
CID 171992191
(1R,8R,9S)-11-(furan-2-ylmethyl)-N-[2-(4-methyltriazol-1-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171914394

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(CCNC(=O)[C@H]2[C@@H]3CNC[C@@H](C3)c3cccc(=O)n32)n[nH]1.
What is the InChIKey of (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?
The InChIKey is NJMVLRHXVVRLLJ-BFQNTYOBSA-N. The full InChI is InChI=1S/C17H22N6O2/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/h2-4,11-12,16,18H,5-9H2,1H3,(H,19,25)(H,20,21,22)/t11-,12+,16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 342.40 g/mol, XLogP of -0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171910664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).