(1R,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H26N6O2 — CID 171387674

IUPAC(1R,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C([C@H]1[C@H]2C[C@H](CN(CCn3cncn3)C2)c2cccc(=O)n21)N1Cc2ccccc2C1
InChIInChI=1S/C24H26N6O2/c31-22-7-3-6-21-19-10-20(12-27(11-19)8-9-29-16-25-15-26-29)23(30(21)22)24(32)28-13-17-4-1-2-5-18(17)14-28/h1-7,15-16,19-20,23H,8-14H2/t19-,20+,23-/m1/s1
InChIKeyPSOLMHPGAAPISJ-ZRCGQRJVSA-N
MW430.51 g/mol
LogP1.64
Rot. Bonds4

About (1R,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 171387674) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is (1R,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID171387674
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name(1R,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C([C@H]1[C@H]2C[C@H](CN(CCn3cncn3)C2)c2cccc(=O)n21)N1Cc2ccccc2C1
InChIInChI=1S/C24H26N6O2/c31-22-7-3-6-21-19-10-20(12-27(11-19)8-9-29-16-25-15-26-29)23(30(21)22)24(32)28-13-17-4-1-2-5-18(17)14-28/h1-7,15-16,19-20,23H,8-14H2/t19-,20+,23-/m1/s1
InChIKeyPSOLMHPGAAPISJ-ZRCGQRJVSA-N
XLogP1.64
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(1,4-dioxepan-6-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171992300
(1R,8R,9S)-11-(1H-imidazol-5-ylmethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171915090
(1R,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-[(4,5-dimethylfuran-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171907743
(1R,8R,9S)-8-(1,4-oxazepane-4-carbonyl)-11-[(E)-3-phenylprop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171913819
(1R,8R,9S)-N-[2-(furan-2-yl)ethyl]-6-oxo-11-(pyrimidin-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171909020
N-methyl-5-[[(1R,8R,9S)-6-oxo-8-(pyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxamide
CID 171387324
[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 96581047
(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-(2,5-dihydropyrrole-1-carbonyl)-11-imidazo[1,2-b]pyridazin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171906916
(3S,4R)-4-phenyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-amine
CID 120761845
(1R,8R,9S)-8-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 171710333
(1R,8R,9S)-N-[(3-ethylimidazol-4-yl)methyl]-11-(furan-2-ylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171909275

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 171387674) is (1R,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C([C@H]1[C@H]2C[C@H](CN(CCn3cncn3)C2)c2cccc(=O)n21)N1Cc2ccccc2C1.
What is the InChIKey of (1R,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is PSOLMHPGAAPISJ-ZRCGQRJVSA-N. The full InChI is InChI=1S/C24H26N6O2/c31-22-7-3-6-21-19-10-20(12-27(11-19)8-9-29-16-25-15-26-29)23(30(21)22)24(32)28-13-17-4-1-2-5-18(17)14-28/h1-7,15-16,19-20,23H,8-14H2/t19-,20+,23-/m1/s1.
What are the key properties of (1R,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 430.51 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 171387674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).