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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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).