[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

C19H31N5O3 — CID 110203932

IUPAC[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
SMILESCC(C)N1C[C@H](O)C[C@H]1c1nnc2n1CCN(C(=O)C1CCOCC1)CC2
InChIInChI=1S/C19H31N5O3/c1-13(2)24-12-15(25)11-16(24)18-21-20-17-3-6-22(7-8-23(17)18)19(26)14-4-9-27-10-5-14/h13-16,25H,3-12H2,1-2H3/t15-,16+/m1/s1
InChIKeyQPVFZGDFZMMPAO-CVEARBPZSA-N
MW377.49 g/mol
LogP0.61
Rot. Bonds3

About [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

[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 (PubChem CID 110203932) has the molecular formula C19H31N5O3 and a molecular weight of 377.49 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID110203932
Molecular FormulaC19H31N5O3
Molecular Weight377.49 g/mol
Exact Mass377.24
IUPAC Name[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
SMILESCC(C)N1C[C@H](O)C[C@H]1c1nnc2n1CCN(C(=O)C1CCOCC1)CC2
InChIInChI=1S/C19H31N5O3/c1-13(2)24-12-15(25)11-16(24)18-21-20-17-3-6-22(7-8-23(17)18)19(26)14-4-9-27-10-5-14/h13-16,25H,3-12H2,1-2H3/t15-,16+/m1/s1
InChIKeyQPVFZGDFZMMPAO-CVEARBPZSA-N
XLogP0.61
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [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 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
1-{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}-3-methyl-1-butanone
CID 110203917
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
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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)N1C[C@H](O)C[C@H]1c1nnc2n1CCN(C(=O)C1CCOCC1)CC2.
What is the InChIKey of [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?
The InChIKey is QPVFZGDFZMMPAO-CVEARBPZSA-N. The full InChI is InChI=1S/C19H31N5O3/c1-13(2)24-12-15(25)11-16(24)18-21-20-17-3-6-22(7-8-23(17)18)19(26)14-4-9-27-10-5-14/h13-16,25H,3-12H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 377.49 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 110203932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).