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

C30H33N5O — CID 90066725

IUPAC4-[1-[4-cyclobutyl-2-methyl-5-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile
SMILESCc1cc(C2CCC2)c(-c2nc3c([nH]2)CCN(C)CC3)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1
InChIInChI=1S/C30H33N5O/c1-19-14-25(22-4-3-5-22)26(29-32-27-10-12-34(2)13-11-28(27)33-29)15-24(19)30(36)35-17-23(18-35)21-8-6-20(16-31)7-9-21/h6-9,14-15,22-23H,3-5,10-13,17-18H2,1-2H3,(H,32,33)
InChIKeyCLYVHERPOJMOOT-UHFFFAOYSA-N
MW479.63 g/mol
LogP4.79
Rot. Bonds4

About 4-[1-[4-cyclobutyl-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-cyclobutyl-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 90066725) has the molecular formula C30H33N5O and a molecular weight of 479.63 g/mol. Its IUPAC name is 4-[1-[4-cyclobutyl-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-cyclobutyl-2-methyl-5-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile
PubChem CID90066725
Molecular FormulaC30H33N5O
Molecular Weight479.63 g/mol
Exact Mass479.27
IUPAC Name4-[1-[4-cyclobutyl-2-methyl-5-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile
SMILESCc1cc(C2CCC2)c(-c2nc3c([nH]2)CCN(C)CC3)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1
InChIInChI=1S/C30H33N5O/c1-19-14-25(22-4-3-5-22)26(29-32-27-10-12-34(2)13-11-28(27)33-29)15-24(19)30(36)35-17-23(18-35)21-8-6-20(16-31)7-9-21/h6-9,14-15,22-23H,3-5,10-13,17-18H2,1-2H3,(H,32,33)
InChIKeyCLYVHERPOJMOOT-UHFFFAOYSA-N
XLogP4.79
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-cyclobutyl-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-cyclobutyl-2-methyl-5-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile (CID 90066725) is 4-[1-[4-cyclobutyl-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-cyclobutyl-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-cyclobutyl-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(C2CCC2)c(-c2nc3c([nH]2)CCN(C)CC3)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[1-[4-cyclobutyl-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 CLYVHERPOJMOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O/c1-19-14-25(22-4-3-5-22)26(29-32-27-10-12-34(2)13-11-28(27)33-29)15-24(19)30(36)35-17-23(18-35)21-8-6-20(16-31)7-9-21/h6-9,14-15,22-23H,3-5,10-13,17-18H2,1-2H3,(H,32,33).
What are the key properties of 4-[1-[4-cyclobutyl-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-cyclobutyl-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 479.63 g/mol, XLogP of 4.79, 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-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 90066725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).