3-(2-methylphenoxy)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one

C20H27N5O2 — CID 92624942

IUPAC3-(2-methylphenoxy)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1ccccc1OCCC(=O)N1CCC[C@H]1c1nnc2n1CCNCC2
InChIInChI=1S/C20H27N5O2/c1-15-5-2-3-7-17(15)27-14-9-19(26)24-12-4-6-16(24)20-23-22-18-8-10-21-11-13-25(18)20/h2-3,5,7,16,21H,4,6,8-14H2,1H3/t16-/m0/s1
InChIKeyIRIBMEVABLSHJL-INIZCTEOSA-N
MW369.47 g/mol
LogP1.86
Rot. Bonds5

About 3-(2-methylphenoxy)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one

3-(2-methylphenoxy)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 92624942) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-(2-methylphenoxy)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-methylphenoxy)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID92624942
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name3-(2-methylphenoxy)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1ccccc1OCCC(=O)N1CCC[C@H]1c1nnc2n1CCNCC2
InChIInChI=1S/C20H27N5O2/c1-15-5-2-3-7-17(15)27-14-9-19(26)24-12-4-6-16(24)20-23-22-18-8-10-21-11-13-25(18)20/h2-3,5,7,16,21H,4,6,8-14H2,1H3/t16-/m0/s1
InChIKeyIRIBMEVABLSHJL-INIZCTEOSA-N
XLogP1.86
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(2-methylphenoxy)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one with MolForge

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Related Compounds

3-(2-methylphenoxy)-1-[(3R)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one
CID 92625220
3-(2-methylphenoxy)-1-(3-pyrrolidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
CID 110263596
3-(3-fluoro-N-methylanilino)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 92622268
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 79028625
2-(2-methylphenyl)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51981759
5-[1-[3-(2-methylphenoxy)propanoyl]piperidin-2-yl]-1H-pyrazole-4-carboxylic acid
CID 154782740
(2R)-1-[3-(2-methylphenoxy)propanoyl]piperidine-2-carboxylic acid
CID 79035276
1-[2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 110268524
3-pyridin-2-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 56821908
3-(2-methylphenoxy)-1-[(2R)-2-[6-(1,3,4-thiadiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
CID 124962669
4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119403750
2-(6-methyl-3-pyridinyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 56817506

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenoxy)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-methylphenoxy)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one (CID 92624942) is 3-(2-methylphenoxy)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-methylphenoxy)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-methylphenoxy)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one is Cc1ccccc1OCCC(=O)N1CCC[C@H]1c1nnc2n1CCNCC2.
What is the InChIKey of 3-(2-methylphenoxy)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is IRIBMEVABLSHJL-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-15-5-2-3-7-17(15)27-14-9-19(26)24-12-4-6-16(24)20-23-22-18-8-10-21-11-13-25(18)20/h2-3,5,7,16,21H,4,6,8-14H2,1H3/t16-/m0/s1.
What are the key properties of 3-(2-methylphenoxy)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one?
3-(2-methylphenoxy)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 369.47 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenoxy)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 92624942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).