1-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenylethanone

C19H25N5O2 — CID 110203986

IUPAC1-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenylethanone
SMILESCN1C[C@H](O)C[C@H]1c1nnc2n1CCN(C(=O)Cc1ccccc1)CC2
InChIInChI=1S/C19H25N5O2/c1-22-13-15(25)12-16(22)19-21-20-17-7-8-23(9-10-24(17)19)18(26)11-14-5-3-2-4-6-14/h2-6,15-16,25H,7-13H2,1H3/t15-,16+/m1/s1
InChIKeySAORPPPEVDIGBP-CVEARBPZSA-N
MW355.44 g/mol
LogP0.64
Rot. Bonds3

About 1-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenylethanone

1-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenylethanone (PubChem CID 110203986) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenylethanone
PubChem CID110203986
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name1-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenylethanone
SMILESCN1C[C@H](O)C[C@H]1c1nnc2n1CCN(C(=O)Cc1ccccc1)CC2
InChIInChI=1S/C19H25N5O2/c1-22-13-15(25)12-16(22)19-21-20-17-7-8-23(9-10-24(17)19)18(26)11-14-5-3-2-4-6-14/h2-6,15-16,25H,7-13H2,1H3/t15-,16+/m1/s1
InChIKeySAORPPPEVDIGBP-CVEARBPZSA-N
XLogP0.64
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenylethanone with MolForge

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Related Compounds

[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-isoquinolin-1-ylmethanone
CID 110203974
1-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(1H-indol-3-yl)ethanone
CID 154582069
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
1-[3-[(2R)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone
CID 92622353
1-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone
CID 110263122
1-[3-[(2S)-1-(2-phenylethyl)pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 92624971
2-(4-fluorophenyl)-1-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110260206
(3R,5S)-5-[7-[(4-ethylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol
CID 154582068
2-(4-fluorophenyl)-1-[3-[(2R)-1-methylpyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 92640636
(3R,5S)-1-methyl-5-[7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol
CID 110197782
[3-[(2S,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(6-methyl-3-pyridinyl)methanone
CID 110197765
[5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]furan-2-yl]-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 146052859

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenylethanone?
The IUPAC name of 1-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenylethanone (CID 110203986) is 1-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenylethanone.
What is the SMILES notation for 1-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenylethanone?
The canonical SMILES for 1-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenylethanone is CN1C[C@H](O)C[C@H]1c1nnc2n1CCN(C(=O)Cc1ccccc1)CC2.
What is the InChIKey of 1-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenylethanone?
The InChIKey is SAORPPPEVDIGBP-CVEARBPZSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-22-13-15(25)12-16(22)19-21-20-17-7-8-23(9-10-24(17)19)18(26)11-14-5-3-2-4-6-14/h2-6,15-16,25H,7-13H2,1H3/t15-,16+/m1/s1.
What are the key properties of 1-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenylethanone?
1-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenylethanone has a molecular weight of 355.44 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenylethanone is sourced from PubChem (CID 110203986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).