N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]quinoline-5-carboxamide

C29H32N4O — CID 11576059

IUPACN-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]quinoline-5-carboxamide
SMILESN#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)c3cccc4ncccc34)CC1)CC2
InChIInChI=1S/C29H32N4O/c30-20-22-6-9-23-13-17-33(18-14-24(23)19-22)16-12-21-7-10-25(11-8-21)32-29(34)27-3-1-5-28-26(27)4-2-15-31-28/h1-6,9,15,19,21,25H,7-8,10-14,16-18H2,(H,32,34)
InChIKeyREDQYSRGGWSYHE-UHFFFAOYSA-N
MW452.60 g/mol
LogP4.89
Rot. Bonds5

About N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]quinoline-5-carboxamide

N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]quinoline-5-carboxamide (PubChem CID 11576059) has the molecular formula C29H32N4O and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]quinoline-5-carboxamide
PubChem CID11576059
Molecular FormulaC29H32N4O
Molecular Weight452.60 g/mol
Exact Mass452.26
IUPAC NameN-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]quinoline-5-carboxamide
SMILESN#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)c3cccc4ncccc34)CC1)CC2
InChIInChI=1S/C29H32N4O/c30-20-22-6-9-23-13-17-33(18-14-24(23)19-22)16-12-21-7-10-25(11-8-21)32-29(34)27-3-1-5-28-26(27)4-2-15-31-28/h1-6,9,15,19,21,25H,7-8,10-14,16-18H2,(H,32,34)
InChIKeyREDQYSRGGWSYHE-UHFFFAOYSA-N
XLogP4.89
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]quinoline-5-carboxamide?
The IUPAC name of N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]quinoline-5-carboxamide (CID 11576059) is N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]quinoline-5-carboxamide.
What is the SMILES notation for N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]quinoline-5-carboxamide?
The canonical SMILES for N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]quinoline-5-carboxamide is N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)c3cccc4ncccc34)CC1)CC2.
What is the InChIKey of N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]quinoline-5-carboxamide?
The InChIKey is REDQYSRGGWSYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O/c30-20-22-6-9-23-13-17-33(18-14-24(23)19-22)16-12-21-7-10-25(11-8-21)32-29(34)27-3-1-5-28-26(27)4-2-15-31-28/h1-6,9,15,19,21,25H,7-8,10-14,16-18H2,(H,32,34).
What are the key properties of N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]quinoline-5-carboxamide?
N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]quinoline-5-carboxamide has a molecular weight of 452.60 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]quinoline-5-carboxamide is sourced from PubChem (CID 11576059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).