1-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-3-methylbutan-1-one

C18H31N5O2 — CID 110203917

IUPAC1-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCc2nnc([C@@H]3C[C@@H](O)CN3C(C)C)n2CC1
InChIInChI=1S/C18H31N5O2/c1-12(2)9-17(25)21-6-5-16-19-20-18(22(16)8-7-21)15-10-14(24)11-23(15)13(3)4/h12-15,24H,5-11H2,1-4H3/t14-,15+/m1/s1
InChIKeyFYIBJDFEVHBKCP-CABCVRRESA-N
MW349.48 g/mol
LogP1.23
Rot. Bonds4

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

1-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-3-methylbutan-1-one (PubChem CID 110203917) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-3-methylbutan-1-one
PubChem CID110203917
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name1-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCc2nnc([C@@H]3C[C@@H](O)CN3C(C)C)n2CC1
InChIInChI=1S/C18H31N5O2/c1-12(2)9-17(25)21-6-5-16-19-20-18(22(16)8-7-21)15-10-14(24)11-23(15)13(3)4/h12-15,24H,5-11H2,1-4H3/t14-,15+/m1/s1
InChIKeyFYIBJDFEVHBKCP-CABCVRRESA-N
XLogP1.23
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-cyclopentyl-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]ethanone
CID 110203981
cyclopropyl-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 110203919
cyclobutyl{3-[(2S,4R)-4-hydroxy-1-isopropyltetrahydro-1H-pyrrol-2-yl]-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methanone
CID 110203920
1-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one
CID 110203928
[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(oxan-4-yl)methanone
CID 110203932
2-cyclopentyl-1-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110203936
1-[2-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-oxoethyl]pyrrolidin-2-one
CID 110203956
cyclohexyl-[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]methanone
CID 110203958
1-{3-[(2S,4R)-4-hydroxy-1-methyltetrahydro-1H-pyrrol-2-yl]-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-3-methyl-1-butanone
CID 110203964
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-methylpropan-1-one
CID 110203966
cyclobutyl-[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]methanone
CID 110203967
2-cyclohexyl-1-{3-[(2S,4R)-4-hydroxy-1-methyltetrahydro-1H-pyrrol-2-yl]-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-1-ethanone
CID 110203980

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-3-methylbutan-1-one (CID 110203917) is 1-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCc2nnc([C@@H]3C[C@@H](O)CN3C(C)C)n2CC1.
What is the InChIKey of 1-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-3-methylbutan-1-one?
The InChIKey is FYIBJDFEVHBKCP-CABCVRRESA-N. The full InChI is InChI=1S/C18H31N5O2/c1-12(2)9-17(25)21-6-5-16-19-20-18(22(16)8-7-21)15-10-14(24)11-23(15)13(3)4/h12-15,24H,5-11H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of 1-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-3-methylbutan-1-one?
1-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-3-methylbutan-1-one has a molecular weight of 349.48 g/mol, XLogP of 1.23, 4 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-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-3-methylbutan-1-one is sourced from PubChem (CID 110203917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).