[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone

C17H27N5O2 — CID 50957171

IUPAC[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone
SMILESCN1CCCn2nc(C(=O)N3C[C@H](O)[C@@H](N4CCCC4)C3)cc2C1
InChIInChI=1S/C17H27N5O2/c1-19-5-4-8-22-13(10-19)9-14(18-22)17(24)21-11-15(16(23)12-21)20-6-2-3-7-20/h9,15-16,23H,2-8,10-12H2,1H3/t15-,16-/m0/s1
InChIKeyJWCLODYJWWERTM-HOTGVXAUSA-N
MW333.44 g/mol
LogP-0.00
Rot. Bonds2

About [(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone

[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone (PubChem CID 50957171) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is [(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone
PubChem CID50957171
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone
SMILESCN1CCCn2nc(C(=O)N3C[C@H](O)[C@@H](N4CCCC4)C3)cc2C1
InChIInChI=1S/C17H27N5O2/c1-19-5-4-8-22-13(10-19)9-14(18-22)17(24)21-11-15(16(23)12-21)20-6-2-3-7-20/h9,15-16,23H,2-8,10-12H2,1H3/t15-,16-/m0/s1
InChIKeyJWCLODYJWWERTM-HOTGVXAUSA-N
XLogP-0.00
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone?
The IUPAC name of [(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone (CID 50957171) is [(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone.
What is the SMILES notation for [(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone?
The canonical SMILES for [(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone is CN1CCCn2nc(C(=O)N3C[C@H](O)[C@@H](N4CCCC4)C3)cc2C1.
What is the InChIKey of [(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone?
The InChIKey is JWCLODYJWWERTM-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-19-5-4-8-22-13(10-19)9-14(18-22)17(24)21-11-15(16(23)12-21)20-6-2-3-7-20/h9,15-16,23H,2-8,10-12H2,1H3/t15-,16-/m0/s1.
What are the key properties of [(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone?
[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone has a molecular weight of 333.44 g/mol, XLogP of -0.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone is sourced from PubChem (CID 50957171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).