7-(1,3-dihydroisoindole-2-carbonyl)-8-methyl-1-[(1S,2S)-2-phenylmethoxycyclopentyl]-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one

C31H29N5O3 — CID 58574982

IUPAC7-(1,3-dihydroisoindole-2-carbonyl)-8-methyl-1-[(1S,2S)-2-phenylmethoxycyclopentyl]-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESCc1cc2c(cc1C(=O)N1Cc3ccccc3C1)[nH]c(=O)c1nnc([C@@H]3CCC[C@@H]3OCc3ccccc3)n12
InChIInChI=1S/C31H29N5O3/c1-19-14-26-25(15-24(19)31(38)35-16-21-10-5-6-11-22(21)17-35)32-30(37)29-34-33-28(36(26)29)23-12-7-13-27(23)39-18-20-8-3-2-4-9-20/h2-6,8-11,14-15,23,27H,7,12-13,16-18H2,1H3,(H,32,37)/t23-,27+/m1/s1
InChIKeyBGWRIHLMIOESPF-KCWPFWIISA-N
MW519.61 g/mol
LogP4.89
Rot. Bonds5

About 7-(1,3-dihydroisoindole-2-carbonyl)-8-methyl-1-[(1S,2S)-2-phenylmethoxycyclopentyl]-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one

7-(1,3-dihydroisoindole-2-carbonyl)-8-methyl-1-[(1S,2S)-2-phenylmethoxycyclopentyl]-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (PubChem CID 58574982) has the molecular formula C31H29N5O3 and a molecular weight of 519.61 g/mol. Its IUPAC name is 7-(1,3-dihydroisoindole-2-carbonyl)-8-methyl-1-[(1S,2S)-2-phenylmethoxycyclopentyl]-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.

Molecular Properties

Compound Name7-(1,3-dihydroisoindole-2-carbonyl)-8-methyl-1-[(1S,2S)-2-phenylmethoxycyclopentyl]-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
PubChem CID58574982
Molecular FormulaC31H29N5O3
Molecular Weight519.61 g/mol
Exact Mass519.23
IUPAC Name7-(1,3-dihydroisoindole-2-carbonyl)-8-methyl-1-[(1S,2S)-2-phenylmethoxycyclopentyl]-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESCc1cc2c(cc1C(=O)N1Cc3ccccc3C1)[nH]c(=O)c1nnc([C@@H]3CCC[C@@H]3OCc3ccccc3)n12
InChIInChI=1S/C31H29N5O3/c1-19-14-26-25(15-24(19)31(38)35-16-21-10-5-6-11-22(21)17-35)32-30(37)29-34-33-28(36(26)29)23-12-7-13-27(23)39-18-20-8-3-2-4-9-20/h2-6,8-11,14-15,23,27H,7,12-13,16-18H2,1H3,(H,32,37)/t23-,27+/m1/s1
InChIKeyBGWRIHLMIOESPF-KCWPFWIISA-N
XLogP4.89
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(1,3-dihydroisoindole-2-carbonyl)-8-methyl-1-[(1S,2S)-2-phenylmethoxycyclopentyl]-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one with MolForge

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Related Compounds

7-(1,3-dihydroisoindole-2-carbonyl)-1-[(1R,2R)-2-hydroxycyclopentyl]-8-methyl-5H-imidazo[1,5-a]quinoxalin-4-one
CID 67133760
7-(1,3-dihydroisoindole-2-carbonyl)-1-[(1,1-dihydroxythian-4-yl)methyl]-8-methyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one;hydrochloride
CID 67135513
methyl 4-chloro-8-methyl-1-[(2S)-2-phenylmethoxycyclopentyl]-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate
CID 89475544
8-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-7-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 58575260
8-cyclopropyl-7-(1,3-dihydroisoindole-2-carbonyl)-1-heptan-4-yl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 70225527
2-[8-methyl-1-(oxan-4-yl)-4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carbonyl]-3,4-dihydro-1H-isoquinoline-8-carbonitrile
CID 58575198
8-(2,3-dihydroindole-1-carbonyl)-7-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 58575482
1-cyclohexyl-7-(1,3-dihydroisoindole-2-carbonyl)-8-methoxy-5H-imidazo[1,5-a]quinoxalin-4-one
CID 58575157
7-(5-fluoro-2,3-dihydroindole-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 58574967
7-(5-chloro-1,3-dihydroisoindole-2-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-imidazo[1,5-a]quinoxalin-4-one
CID 46910392
8-cyclopropyl-7-(1,3-dihydroisoindole-2-carbonyl)-1-(oxan-4-yl)-5H-imidazo[1,5-a]quinoxalin-4-one;hydrochloride
CID 157372122
8-(2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carbonyl)-7-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 58574968

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-dihydroisoindole-2-carbonyl)-8-methyl-1-[(1S,2S)-2-phenylmethoxycyclopentyl]-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The IUPAC name of 7-(1,3-dihydroisoindole-2-carbonyl)-8-methyl-1-[(1S,2S)-2-phenylmethoxycyclopentyl]-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (CID 58574982) is 7-(1,3-dihydroisoindole-2-carbonyl)-8-methyl-1-[(1S,2S)-2-phenylmethoxycyclopentyl]-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.
What is the SMILES notation for 7-(1,3-dihydroisoindole-2-carbonyl)-8-methyl-1-[(1S,2S)-2-phenylmethoxycyclopentyl]-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The canonical SMILES for 7-(1,3-dihydroisoindole-2-carbonyl)-8-methyl-1-[(1S,2S)-2-phenylmethoxycyclopentyl]-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is Cc1cc2c(cc1C(=O)N1Cc3ccccc3C1)[nH]c(=O)c1nnc([C@@H]3CCC[C@@H]3OCc3ccccc3)n12.
What is the InChIKey of 7-(1,3-dihydroisoindole-2-carbonyl)-8-methyl-1-[(1S,2S)-2-phenylmethoxycyclopentyl]-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The InChIKey is BGWRIHLMIOESPF-KCWPFWIISA-N. The full InChI is InChI=1S/C31H29N5O3/c1-19-14-26-25(15-24(19)31(38)35-16-21-10-5-6-11-22(21)17-35)32-30(37)29-34-33-28(36(26)29)23-12-7-13-27(23)39-18-20-8-3-2-4-9-20/h2-6,8-11,14-15,23,27H,7,12-13,16-18H2,1H3,(H,32,37)/t23-,27+/m1/s1.
What are the key properties of 7-(1,3-dihydroisoindole-2-carbonyl)-8-methyl-1-[(1S,2S)-2-phenylmethoxycyclopentyl]-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
7-(1,3-dihydroisoindole-2-carbonyl)-8-methyl-1-[(1S,2S)-2-phenylmethoxycyclopentyl]-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one has a molecular weight of 519.61 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-dihydroisoindole-2-carbonyl)-8-methyl-1-[(1S,2S)-2-phenylmethoxycyclopentyl]-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is sourced from PubChem (CID 58574982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).