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

C29H31N5O — CID 90066694

IUPAC4-[1-[4-cyclopropyl-2-methyl-5-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile
SMILESCc1cc(C2CC2)c(-c2nc3c([nH]2)CCN(C)CC3)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1
InChIInChI=1S/C29H31N5O/c1-18-13-24(21-7-8-21)25(28-31-26-9-11-33(2)12-10-27(26)32-28)14-23(18)29(35)34-16-22(17-34)20-5-3-19(15-30)4-6-20/h3-6,13-14,21-22H,7-12,16-17H2,1-2H3,(H,31,32)
InChIKeyUAIJSSSTLVLLCU-UHFFFAOYSA-N
MW465.60 g/mol
LogP4.40
Rot. Bonds4

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

4-[1-[4-cyclopropyl-2-methyl-5-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile (PubChem CID 90066694) has the molecular formula C29H31N5O and a molecular weight of 465.60 g/mol. Its IUPAC name is 4-[1-[4-cyclopropyl-2-methyl-5-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[4-cyclopropyl-2-methyl-5-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile
PubChem CID90066694
Molecular FormulaC29H31N5O
Molecular Weight465.60 g/mol
Exact Mass465.25
IUPAC Name4-[1-[4-cyclopropyl-2-methyl-5-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile
SMILESCc1cc(C2CC2)c(-c2nc3c([nH]2)CCN(C)CC3)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1
InChIInChI=1S/C29H31N5O/c1-18-13-24(21-7-8-21)25(28-31-26-9-11-33(2)12-10-27(26)32-28)14-23(18)29(35)34-16-22(17-34)20-5-3-19(15-30)4-6-20/h3-6,13-14,21-22H,7-12,16-17H2,1-2H3,(H,31,32)
InChIKeyUAIJSSSTLVLLCU-UHFFFAOYSA-N
XLogP4.40
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-cyclopropyl-2-methyl-5-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile?
The IUPAC name of 4-[1-[4-cyclopropyl-2-methyl-5-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile (CID 90066694) is 4-[1-[4-cyclopropyl-2-methyl-5-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-[4-cyclopropyl-2-methyl-5-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile?
The canonical SMILES for 4-[1-[4-cyclopropyl-2-methyl-5-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile is Cc1cc(C2CC2)c(-c2nc3c([nH]2)CCN(C)CC3)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[1-[4-cyclopropyl-2-methyl-5-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile?
The InChIKey is UAIJSSSTLVLLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O/c1-18-13-24(21-7-8-21)25(28-31-26-9-11-33(2)12-10-27(26)32-28)14-23(18)29(35)34-16-22(17-34)20-5-3-19(15-30)4-6-20/h3-6,13-14,21-22H,7-12,16-17H2,1-2H3,(H,31,32).
What are the key properties of 4-[1-[4-cyclopropyl-2-methyl-5-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile?
4-[1-[4-cyclopropyl-2-methyl-5-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile has a molecular weight of 465.60 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-cyclopropyl-2-methyl-5-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile is sourced from PubChem (CID 90066694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).