4-chloro-N-[[3-[[3-[methanimidoyl(methyl)amino]but-3-enyl-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)amino]methyl]phenyl]methyl]-6-methyl-2H-azepine-5-carboxamide

C32H39ClN6O — CID 142123918

IUPAC4-chloro-N-[[3-[[3-[methanimidoyl(methyl)amino]but-3-enyl-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)amino]methyl]phenyl]methyl]-6-methyl-2H-azepine-5-carboxamide
SMILES[H]/N=C/N(C)C(=C)CCN(Cc1cccc(CNC(=O)C2=C(C)C=NCC=C2Cl)c1)C1CCCCc2cccnc21
InChIInChI=1S/C32H39ClN6O/c1-23-19-35-16-13-28(33)30(23)32(40)37-20-25-8-6-9-26(18-25)21-39(17-14-24(2)38(3)22-34)29-12-5-4-10-27-11-7-15-36-31(27)29/h6-9,11,13,15,18-19,22,29,34H,2,4-5,10,12,14,16-17,20-21H2,1,3H3,(H,37,40)/b34-22+
InChIKeyFKHIZAHEBLOLHV-PPOKSSTKSA-N
MW559.16 g/mol
LogP5.93
Rot. Bonds11

About 4-chloro-N-[[3-[[3-[methanimidoyl(methyl)amino]but-3-enyl-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)amino]methyl]phenyl]methyl]-6-methyl-2H-azepine-5-carboxamide

4-chloro-N-[[3-[[3-[methanimidoyl(methyl)amino]but-3-enyl-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)amino]methyl]phenyl]methyl]-6-methyl-2H-azepine-5-carboxamide (PubChem CID 142123918) has the molecular formula C32H39ClN6O and a molecular weight of 559.16 g/mol. Its IUPAC name is 4-chloro-N-[[3-[[3-[methanimidoyl(methyl)amino]but-3-enyl-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)amino]methyl]phenyl]methyl]-6-methyl-2H-azepine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[[3-[[3-[methanimidoyl(methyl)amino]but-3-enyl-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)amino]methyl]phenyl]methyl]-6-methyl-2H-azepine-5-carboxamide
PubChem CID142123918
Molecular FormulaC32H39ClN6O
Molecular Weight559.16 g/mol
Exact Mass558.29
IUPAC Name4-chloro-N-[[3-[[3-[methanimidoyl(methyl)amino]but-3-enyl-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)amino]methyl]phenyl]methyl]-6-methyl-2H-azepine-5-carboxamide
SMILES[H]/N=C/N(C)C(=C)CCN(Cc1cccc(CNC(=O)C2=C(C)C=NCC=C2Cl)c1)C1CCCCc2cccnc21
InChIInChI=1S/C32H39ClN6O/c1-23-19-35-16-13-28(33)30(23)32(40)37-20-25-8-6-9-26(18-25)21-39(17-14-24(2)38(3)22-34)29-12-5-4-10-27-11-7-15-36-31(27)29/h6-9,11,13,15,18-19,22,29,34H,2,4-5,10,12,14,16-17,20-21H2,1,3H3,(H,37,40)/b34-22+
InChIKeyFKHIZAHEBLOLHV-PPOKSSTKSA-N
XLogP5.93
TPSA84.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.16
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-chloro-N-[[3-[[3-[methanimidoyl(methyl)amino]but-3-enyl-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)amino]methyl]phenyl]methyl]-6-methyl-2H-azepine-5-carboxamide with MolForge

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Related Compounds

3,5-dichloro-N-[[3-[[2-[2-[methanimidoyl(methyl)amino]prop-2-enylamino]ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-methylpyridine-4-carboxamide
CID 142123923
4-[[4-[[(4,7-dimethyl-5H-1,3-diazepine-6-carbonyl)amino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]but-1-en-2-yl methanimidothioate
CID 142123955
3,5-dichloro-N-[[3-[[1H-pyrrol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide
CID 91046567
2-chloro-N-[[3-[[2-(4-methyl-1,3-oxazol-2-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide
CID 174403232
N-[[3-[[2-(1H-imidazol-2-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-2,4-dimethylpyridine-3-carboxamide
CID 22601404
3,5-dichloro-N-[[3-[[3H-pyrrol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide
CID 10118821
4,6-dichloro-N-[[3-[[[1,5-dimethyl-4-[(Z)-prop-1-enyl]pyrrol-3-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-3H-azepine-5-carboxamide
CID 142123936
3,5-dichloro-N-[[3-[[1H-indol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide
CID 22601491
3-chloro-N-[[4-[[2-(2-methyl-1,3-oxazol-5-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide
CID 150877709
3-chloro-N-[[3-[[1H-indol-3-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide
CID 150654433
2,4-dimethyl-N-[[4-[[5,6,7,8-tetrahydroquinolin-8-yl-[2-(1,3-thiazol-2-yl)ethyl]amino]methyl]phenyl]methyl]pyridine-3-carboxamide
CID 22601310
3-chloro-N-[[4-[[(2,5-dimethyl-1H-imidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide
CID 151581798

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-[[3-[methanimidoyl(methyl)amino]but-3-enyl-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)amino]methyl]phenyl]methyl]-6-methyl-2H-azepine-5-carboxamide?
The IUPAC name of 4-chloro-N-[[3-[[3-[methanimidoyl(methyl)amino]but-3-enyl-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)amino]methyl]phenyl]methyl]-6-methyl-2H-azepine-5-carboxamide (CID 142123918) is 4-chloro-N-[[3-[[3-[methanimidoyl(methyl)amino]but-3-enyl-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)amino]methyl]phenyl]methyl]-6-methyl-2H-azepine-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[[3-[[3-[methanimidoyl(methyl)amino]but-3-enyl-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)amino]methyl]phenyl]methyl]-6-methyl-2H-azepine-5-carboxamide?
The canonical SMILES for 4-chloro-N-[[3-[[3-[methanimidoyl(methyl)amino]but-3-enyl-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)amino]methyl]phenyl]methyl]-6-methyl-2H-azepine-5-carboxamide is [H]/N=C/N(C)C(=C)CCN(Cc1cccc(CNC(=O)C2=C(C)C=NCC=C2Cl)c1)C1CCCCc2cccnc21.
What is the InChIKey of 4-chloro-N-[[3-[[3-[methanimidoyl(methyl)amino]but-3-enyl-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)amino]methyl]phenyl]methyl]-6-methyl-2H-azepine-5-carboxamide?
The InChIKey is FKHIZAHEBLOLHV-PPOKSSTKSA-N. The full InChI is InChI=1S/C32H39ClN6O/c1-23-19-35-16-13-28(33)30(23)32(40)37-20-25-8-6-9-26(18-25)21-39(17-14-24(2)38(3)22-34)29-12-5-4-10-27-11-7-15-36-31(27)29/h6-9,11,13,15,18-19,22,29,34H,2,4-5,10,12,14,16-17,20-21H2,1,3H3,(H,37,40)/b34-22+.
What are the key properties of 4-chloro-N-[[3-[[3-[methanimidoyl(methyl)amino]but-3-enyl-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)amino]methyl]phenyl]methyl]-6-methyl-2H-azepine-5-carboxamide?
4-chloro-N-[[3-[[3-[methanimidoyl(methyl)amino]but-3-enyl-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)amino]methyl]phenyl]methyl]-6-methyl-2H-azepine-5-carboxamide has a molecular weight of 559.16 g/mol, XLogP of 5.93, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[3-[[3-[methanimidoyl(methyl)amino]but-3-enyl-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)amino]methyl]phenyl]methyl]-6-methyl-2H-azepine-5-carboxamide is sourced from PubChem (CID 142123918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).