4-[1-[4-methyl-3-[6-(propan-2-ylamino)-3-pyridinyl]benzoyl]azepan-4-yl]benzonitrile

C29H32N4O — CID 176574181

IUPAC4-[1-[4-methyl-3-[6-(propan-2-ylamino)-3-pyridinyl]benzoyl]azepan-4-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CCCC(c3ccc(C#N)cc3)CC2)cc1-c1ccc(NC(C)C)nc1
InChIInChI=1S/C29H32N4O/c1-20(2)32-28-13-12-26(19-31-28)27-17-25(9-6-21(27)3)29(34)33-15-4-5-23(14-16-33)24-10-7-22(18-30)8-11-24/h6-13,17,19-20,23H,4-5,14-16H2,1-3H3,(H,31,32)
InChIKeyNGQYYPZJAAQODU-UHFFFAOYSA-N
MW452.60 g/mol
LogP6.16
Rot. Bonds5

About 4-[1-[4-methyl-3-[6-(propan-2-ylamino)-3-pyridinyl]benzoyl]azepan-4-yl]benzonitrile

4-[1-[4-methyl-3-[6-(propan-2-ylamino)-3-pyridinyl]benzoyl]azepan-4-yl]benzonitrile (PubChem CID 176574181) has the molecular formula C29H32N4O and a molecular weight of 452.60 g/mol. Its IUPAC name is 4-[1-[4-methyl-3-[6-(propan-2-ylamino)-3-pyridinyl]benzoyl]azepan-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[4-methyl-3-[6-(propan-2-ylamino)-3-pyridinyl]benzoyl]azepan-4-yl]benzonitrile
PubChem CID176574181
Molecular FormulaC29H32N4O
Molecular Weight452.60 g/mol
Exact Mass452.26
IUPAC Name4-[1-[4-methyl-3-[6-(propan-2-ylamino)-3-pyridinyl]benzoyl]azepan-4-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CCCC(c3ccc(C#N)cc3)CC2)cc1-c1ccc(NC(C)C)nc1
InChIInChI=1S/C29H32N4O/c1-20(2)32-28-13-12-26(19-31-28)27-17-25(9-6-21(27)3)29(34)33-15-4-5-23(14-16-33)24-10-7-22(18-30)8-11-24/h6-13,17,19-20,23H,4-5,14-16H2,1-3H3,(H,31,32)
InChIKeyNGQYYPZJAAQODU-UHFFFAOYSA-N
XLogP6.16
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-methyl-5-[4-[4-(2-methylphenyl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide
CID 118146742
N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-1-methylpyrazol-5-yl]-6-(propan-2-ylamino)pyridine-3-carboxamide
CID 70907738
2-[5-[4-(5-cyano-2-pyridinyl)piperidine-1-carbonyl]-2-methylphenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide
CID 175864278
4-[1-[3-(2-cyclopropyl-1H-imidazol-5-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 176753146
N-[5-[4-(4-cyanophenyl)azepane-1-carbonyl]-2-methylphenyl]-6-(2-methylpropyl)pyridine-3-carboxamide
CID 148998504
N-butan-2-yl-6-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]pyridine-3-carboxamide
CID 126514803
4-[1-[3-[6-(azetidin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 71719838
N-[5-[4-[4-(furan-3-yl)phenyl]piperidine-1-carbonyl]-2-methylphenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide
CID 118144237
4-[1-[3-(2,5-dimethyl-2,3-dihydro-1H-imidazol-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 138717615
4-[1-(4-cyclobutyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 141349847
N-[2-methyl-5-[4-(4-thiophen-2-ylphenyl)piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide
CID 118645983
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]cyclopentanecarboxamide
CID 25107001

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-methyl-3-[6-(propan-2-ylamino)-3-pyridinyl]benzoyl]azepan-4-yl]benzonitrile?
The IUPAC name of 4-[1-[4-methyl-3-[6-(propan-2-ylamino)-3-pyridinyl]benzoyl]azepan-4-yl]benzonitrile (CID 176574181) is 4-[1-[4-methyl-3-[6-(propan-2-ylamino)-3-pyridinyl]benzoyl]azepan-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[4-methyl-3-[6-(propan-2-ylamino)-3-pyridinyl]benzoyl]azepan-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[4-methyl-3-[6-(propan-2-ylamino)-3-pyridinyl]benzoyl]azepan-4-yl]benzonitrile is Cc1ccc(C(=O)N2CCCC(c3ccc(C#N)cc3)CC2)cc1-c1ccc(NC(C)C)nc1.
What is the InChIKey of 4-[1-[4-methyl-3-[6-(propan-2-ylamino)-3-pyridinyl]benzoyl]azepan-4-yl]benzonitrile?
The InChIKey is NGQYYPZJAAQODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O/c1-20(2)32-28-13-12-26(19-31-28)27-17-25(9-6-21(27)3)29(34)33-15-4-5-23(14-16-33)24-10-7-22(18-30)8-11-24/h6-13,17,19-20,23H,4-5,14-16H2,1-3H3,(H,31,32).
What are the key properties of 4-[1-[4-methyl-3-[6-(propan-2-ylamino)-3-pyridinyl]benzoyl]azepan-4-yl]benzonitrile?
4-[1-[4-methyl-3-[6-(propan-2-ylamino)-3-pyridinyl]benzoyl]azepan-4-yl]benzonitrile has a molecular weight of 452.60 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-methyl-3-[6-(propan-2-ylamino)-3-pyridinyl]benzoyl]azepan-4-yl]benzonitrile is sourced from PubChem (CID 176574181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).