(4R)-1-ethyl-4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyrrolidin-2-one

C16H25N5O2 — CID 97196653

IUPAC(4R)-1-ethyl-4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyrrolidin-2-one
SMILESCCN1C[C@H](C(=O)N2CCc3nnc(C(C)C)n3CC2)CC1=O
InChIInChI=1S/C16H25N5O2/c1-4-19-10-12(9-14(19)22)16(23)20-6-5-13-17-18-15(11(2)3)21(13)8-7-20/h11-12H,4-10H2,1-3H3/t12-/m1/s1
InChIKeyOYYKKCHUNCYYQW-GFCCVEGCSA-N
MW319.41 g/mol
LogP0.65
Rot. Bonds3

About (4R)-1-ethyl-4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyrrolidin-2-one

(4R)-1-ethyl-4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyrrolidin-2-one (PubChem CID 97196653) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is (4R)-1-ethyl-4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-ethyl-4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyrrolidin-2-one
PubChem CID97196653
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name(4R)-1-ethyl-4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyrrolidin-2-one
SMILESCCN1C[C@H](C(=O)N2CCc3nnc(C(C)C)n3CC2)CC1=O
InChIInChI=1S/C16H25N5O2/c1-4-19-10-12(9-14(19)22)16(23)20-6-5-13-17-18-15(11(2)3)21(13)8-7-20/h11-12H,4-10H2,1-3H3/t12-/m1/s1
InChIKeyOYYKKCHUNCYYQW-GFCCVEGCSA-N
XLogP0.65
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4R)-1-ethyl-4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyrrolidin-2-one with MolForge

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Related Compounds

(4R)-1-cyclopentyl-4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyrrolidin-2-one
CID 97119881
(4S)-1-(cyclopropylmethyl)-4-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)pyrrolidin-2-one
CID 95345350
1-[2-oxo-2-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-4-phenylpyrrolidin-2-one
CID 45220276
1-(3-propan-2-yl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c]pyrimidin-6-yl)ethanone
CID 118489354
1-ethyl-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 72837378
1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
CID 118489351
[(2R)-morpholin-2-yl]-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone
CID 95727153
4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]-1-ethylpyrrolidin-2-one
CID 75388462
1-ethyl-4-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 46972610
6-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 72853540
(3S)-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 40586169
(3R)-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 40586168

Frequently Asked Questions

What is the IUPAC name of (4R)-1-ethyl-4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyrrolidin-2-one?
The IUPAC name of (4R)-1-ethyl-4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyrrolidin-2-one (CID 97196653) is (4R)-1-ethyl-4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for (4R)-1-ethyl-4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyrrolidin-2-one?
The canonical SMILES for (4R)-1-ethyl-4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyrrolidin-2-one is CCN1C[C@H](C(=O)N2CCc3nnc(C(C)C)n3CC2)CC1=O.
What is the InChIKey of (4R)-1-ethyl-4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyrrolidin-2-one?
The InChIKey is OYYKKCHUNCYYQW-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-4-19-10-12(9-14(19)22)16(23)20-6-5-13-17-18-15(11(2)3)21(13)8-7-20/h11-12H,4-10H2,1-3H3/t12-/m1/s1.
What are the key properties of (4R)-1-ethyl-4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyrrolidin-2-one?
(4R)-1-ethyl-4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyrrolidin-2-one has a molecular weight of 319.41 g/mol, XLogP of 0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-ethyl-4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 97196653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).