4-[(3S,5R)-5-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]oxybenzonitrile

C22H30N4O2 — CID 46887995

IUPAC4-[(3S,5R)-5-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]oxybenzonitrile
SMILESN#Cc1ccc(O[C@@H]2CN[C@@H](C(=O)N3CCCN(C4CCCC4)CC3)C2)cc1
InChIInChI=1S/C22H30N4O2/c23-15-17-6-8-19(9-7-17)28-20-14-21(24-16-20)22(27)26-11-3-10-25(12-13-26)18-4-1-2-5-18/h6-9,18,20-21,24H,1-5,10-14,16H2/t20-,21+/m0/s1
InChIKeyDZMJATAIFBTELK-LEWJYISDSA-N
MW382.51 g/mol
LogP2.14
Rot. Bonds4

About 4-[(3S,5R)-5-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]oxybenzonitrile

4-[(3S,5R)-5-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]oxybenzonitrile (PubChem CID 46887995) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 4-[(3S,5R)-5-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[(3S,5R)-5-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]oxybenzonitrile
PubChem CID46887995
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name4-[(3S,5R)-5-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]oxybenzonitrile
SMILESN#Cc1ccc(O[C@@H]2CN[C@@H](C(=O)N3CCCN(C4CCCC4)CC3)C2)cc1
InChIInChI=1S/C22H30N4O2/c23-15-17-6-8-19(9-7-17)28-20-14-21(24-16-20)22(27)26-11-3-10-25(12-13-26)18-4-1-2-5-18/h6-9,18,20-21,24H,1-5,10-14,16H2/t20-,21+/m0/s1
InChIKeyDZMJATAIFBTELK-LEWJYISDSA-N
XLogP2.14
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3S,5R)-5-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]oxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5R)-5-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]oxybenzonitrile?
The IUPAC name of 4-[(3S,5R)-5-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]oxybenzonitrile (CID 46887995) is 4-[(3S,5R)-5-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]oxybenzonitrile.
What is the SMILES notation for 4-[(3S,5R)-5-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]oxybenzonitrile?
The canonical SMILES for 4-[(3S,5R)-5-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]oxybenzonitrile is N#Cc1ccc(O[C@@H]2CN[C@@H](C(=O)N3CCCN(C4CCCC4)CC3)C2)cc1.
What is the InChIKey of 4-[(3S,5R)-5-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]oxybenzonitrile?
The InChIKey is DZMJATAIFBTELK-LEWJYISDSA-N. The full InChI is InChI=1S/C22H30N4O2/c23-15-17-6-8-19(9-7-17)28-20-14-21(24-16-20)22(27)26-11-3-10-25(12-13-26)18-4-1-2-5-18/h6-9,18,20-21,24H,1-5,10-14,16H2/t20-,21+/m0/s1.
What are the key properties of 4-[(3S,5R)-5-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]oxybenzonitrile?
4-[(3S,5R)-5-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]oxybenzonitrile has a molecular weight of 382.51 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5R)-5-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]oxybenzonitrile is sourced from PubChem (CID 46887995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).