3-chloro-N-[[3-[[(2,5-dimethyl-1H-imidazol-4-yl)methyl-(6,7,8,9-tetrahydro-4H-1-benzazepin-9-yl)amino]methyl]phenyl]methyl]-5-methylpyridine-4-carboxamide;ethane

C33H41ClN6O — CID 142123957

IUPAC3-chloro-N-[[3-[[(2,5-dimethyl-1H-imidazol-4-yl)methyl-(6,7,8,9-tetrahydro-4H-1-benzazepin-9-yl)amino]methyl]phenyl]methyl]-5-methylpyridine-4-carboxamide;ethane
SMILESCC.Cc1nc(CN(Cc2cccc(CNC(=O)c3c(C)cncc3Cl)c2)C2CCCC3=CCC=CN=C32)c(C)[nH]1
InChIInChI=1S/C31H35ClN6O.C2H6/c1-20-15-33-17-26(32)29(20)31(39)35-16-23-8-6-9-24(14-23)18-38(19-27-21(2)36-22(3)37-27)28-12-7-11-25-10-4-5-13-34-30(25)28;1-2/h5-6,8-10,13-15,17,28H,4,7,11-12,16,18-19H2,1-3H3,(H,35,39)(H,36,37);1-2H3
InChIKeyJGQOJNSLTOSMAY-UHFFFAOYSA-N
MW573.19 g/mol
LogP7.18
Rot. Bonds8

About 3-chloro-N-[[3-[[(2,5-dimethyl-1H-imidazol-4-yl)methyl-(6,7,8,9-tetrahydro-4H-1-benzazepin-9-yl)amino]methyl]phenyl]methyl]-5-methylpyridine-4-carboxamide;ethane

3-chloro-N-[[3-[[(2,5-dimethyl-1H-imidazol-4-yl)methyl-(6,7,8,9-tetrahydro-4H-1-benzazepin-9-yl)amino]methyl]phenyl]methyl]-5-methylpyridine-4-carboxamide;ethane (PubChem CID 142123957) has the molecular formula C33H41ClN6O and a molecular weight of 573.19 g/mol. Its IUPAC name is 3-chloro-N-[[3-[[(2,5-dimethyl-1H-imidazol-4-yl)methyl-(6,7,8,9-tetrahydro-4H-1-benzazepin-9-yl)amino]methyl]phenyl]methyl]-5-methylpyridine-4-carboxamide;ethane.

Molecular Properties

Compound Name3-chloro-N-[[3-[[(2,5-dimethyl-1H-imidazol-4-yl)methyl-(6,7,8,9-tetrahydro-4H-1-benzazepin-9-yl)amino]methyl]phenyl]methyl]-5-methylpyridine-4-carboxamide;ethane
PubChem CID142123957
Molecular FormulaC33H41ClN6O
Molecular Weight573.19 g/mol
Exact Mass572.30
IUPAC Name3-chloro-N-[[3-[[(2,5-dimethyl-1H-imidazol-4-yl)methyl-(6,7,8,9-tetrahydro-4H-1-benzazepin-9-yl)amino]methyl]phenyl]methyl]-5-methylpyridine-4-carboxamide;ethane
SMILESCC.Cc1nc(CN(Cc2cccc(CNC(=O)c3c(C)cncc3Cl)c2)C2CCCC3=CCC=CN=C32)c(C)[nH]1
InChIInChI=1S/C31H35ClN6O.C2H6/c1-20-15-33-17-26(32)29(20)31(39)35-16-23-8-6-9-24(14-23)18-38(19-27-21(2)36-22(3)37-27)28-12-7-11-25-10-4-5-13-34-30(25)28;1-2/h5-6,8-10,13-15,17,28H,4,7,11-12,16,18-19H2,1-3H3,(H,35,39)(H,36,37);1-2H3
InChIKeyJGQOJNSLTOSMAY-UHFFFAOYSA-N
XLogP7.18
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.19
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-chloro-N-[[3-[[(2,5-dimethyl-1H-imidazol-4-yl)methyl-(6,7,8,9-tetrahydro-4H-1-benzazepin-9-yl)amino]methyl]phenyl]methyl]-5-methylpyridine-4-carboxamide;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-[[(2,5-dimethyl-1H-imidazol-4-yl)methyl-(6,7,8,9-tetrahydro-4H-1-benzazepin-9-yl)amino]methyl]phenyl]methyl]-5-methylpyridine-4-carboxamide;ethane?
The IUPAC name of 3-chloro-N-[[3-[[(2,5-dimethyl-1H-imidazol-4-yl)methyl-(6,7,8,9-tetrahydro-4H-1-benzazepin-9-yl)amino]methyl]phenyl]methyl]-5-methylpyridine-4-carboxamide;ethane (CID 142123957) is 3-chloro-N-[[3-[[(2,5-dimethyl-1H-imidazol-4-yl)methyl-(6,7,8,9-tetrahydro-4H-1-benzazepin-9-yl)amino]methyl]phenyl]methyl]-5-methylpyridine-4-carboxamide;ethane.
What is the SMILES notation for 3-chloro-N-[[3-[[(2,5-dimethyl-1H-imidazol-4-yl)methyl-(6,7,8,9-tetrahydro-4H-1-benzazepin-9-yl)amino]methyl]phenyl]methyl]-5-methylpyridine-4-carboxamide;ethane?
The canonical SMILES for 3-chloro-N-[[3-[[(2,5-dimethyl-1H-imidazol-4-yl)methyl-(6,7,8,9-tetrahydro-4H-1-benzazepin-9-yl)amino]methyl]phenyl]methyl]-5-methylpyridine-4-carboxamide;ethane is CC.Cc1nc(CN(Cc2cccc(CNC(=O)c3c(C)cncc3Cl)c2)C2CCCC3=CCC=CN=C32)c(C)[nH]1.
What is the InChIKey of 3-chloro-N-[[3-[[(2,5-dimethyl-1H-imidazol-4-yl)methyl-(6,7,8,9-tetrahydro-4H-1-benzazepin-9-yl)amino]methyl]phenyl]methyl]-5-methylpyridine-4-carboxamide;ethane?
The InChIKey is JGQOJNSLTOSMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN6O.C2H6/c1-20-15-33-17-26(32)29(20)31(39)35-16-23-8-6-9-24(14-23)18-38(19-27-21(2)36-22(3)37-27)28-12-7-11-25-10-4-5-13-34-30(25)28;1-2/h5-6,8-10,13-15,17,28H,4,7,11-12,16,18-19H2,1-3H3,(H,35,39)(H,36,37);1-2H3.
What are the key properties of 3-chloro-N-[[3-[[(2,5-dimethyl-1H-imidazol-4-yl)methyl-(6,7,8,9-tetrahydro-4H-1-benzazepin-9-yl)amino]methyl]phenyl]methyl]-5-methylpyridine-4-carboxamide;ethane?
3-chloro-N-[[3-[[(2,5-dimethyl-1H-imidazol-4-yl)methyl-(6,7,8,9-tetrahydro-4H-1-benzazepin-9-yl)amino]methyl]phenyl]methyl]-5-methylpyridine-4-carboxamide;ethane has a molecular weight of 573.19 g/mol, XLogP of 7.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[3-[[(2,5-dimethyl-1H-imidazol-4-yl)methyl-(6,7,8,9-tetrahydro-4H-1-benzazepin-9-yl)amino]methyl]phenyl]methyl]-5-methylpyridine-4-carboxamide;ethane is sourced from PubChem (CID 142123957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).