4-[1-[4-cyclobutyl-3-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]piperidin-4-yl]benzonitrile

C31H35N5O — CID 66548501

IUPAC4-[1-[4-cyclobutyl-3-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]piperidin-4-yl]benzonitrile
SMILESCN1CCc2nc(-c3cc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)ccc3C3CCC3)[nH]c2CC1
InChIInChI=1S/C31H35N5O/c1-35-15-13-28-29(14-16-35)34-30(33-28)27-19-25(9-10-26(27)24-3-2-4-24)31(37)36-17-11-23(12-18-36)22-7-5-21(20-32)6-8-22/h5-10,19,23-24H,2-4,11-18H2,1H3,(H,33,34)
InChIKeyYLMVLDBSYHNJBC-UHFFFAOYSA-N
MW493.66 g/mol
LogP5.27
Rot. Bonds4

About 4-[1-[4-cyclobutyl-3-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]piperidin-4-yl]benzonitrile

4-[1-[4-cyclobutyl-3-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]piperidin-4-yl]benzonitrile (PubChem CID 66548501) has the molecular formula C31H35N5O and a molecular weight of 493.66 g/mol. Its IUPAC name is 4-[1-[4-cyclobutyl-3-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[4-cyclobutyl-3-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]piperidin-4-yl]benzonitrile
PubChem CID66548501
Molecular FormulaC31H35N5O
Molecular Weight493.66 g/mol
Exact Mass493.28
IUPAC Name4-[1-[4-cyclobutyl-3-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]piperidin-4-yl]benzonitrile
SMILESCN1CCc2nc(-c3cc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)ccc3C3CCC3)[nH]c2CC1
InChIInChI=1S/C31H35N5O/c1-35-15-13-28-29(14-16-35)34-30(33-28)27-19-25(9-10-26(27)24-3-2-4-24)31(37)36-17-11-23(12-18-36)22-7-5-21(20-32)6-8-22/h5-10,19,23-24H,2-4,11-18H2,1H3,(H,33,34)
InChIKeyYLMVLDBSYHNJBC-UHFFFAOYSA-N
XLogP5.27
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.66
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[1-[4-cyclobutyl-3-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]piperidin-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-cyclobutyl-3-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[4-cyclobutyl-3-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]piperidin-4-yl]benzonitrile (CID 66548501) is 4-[1-[4-cyclobutyl-3-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[4-cyclobutyl-3-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[4-cyclobutyl-3-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]piperidin-4-yl]benzonitrile is CN1CCc2nc(-c3cc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)ccc3C3CCC3)[nH]c2CC1.
What is the InChIKey of 4-[1-[4-cyclobutyl-3-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]piperidin-4-yl]benzonitrile?
The InChIKey is YLMVLDBSYHNJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O/c1-35-15-13-28-29(14-16-35)34-30(33-28)27-19-25(9-10-26(27)24-3-2-4-24)31(37)36-17-11-23(12-18-36)22-7-5-21(20-32)6-8-22/h5-10,19,23-24H,2-4,11-18H2,1H3,(H,33,34).
What are the key properties of 4-[1-[4-cyclobutyl-3-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]piperidin-4-yl]benzonitrile?
4-[1-[4-cyclobutyl-3-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]piperidin-4-yl]benzonitrile has a molecular weight of 493.66 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-cyclobutyl-3-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 66548501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).