ethyl 2-[(4-benzyl-1,4-diazepan-1-yl)methyl]-6-chloro-4-phenylquinoline-3-carboxylate

C31H32ClN3O2 — CID 162643650

IUPACethyl 2-[(4-benzyl-1,4-diazepan-1-yl)methyl]-6-chloro-4-phenylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCCN(Cc3ccccc3)CC2)nc2ccc(Cl)cc2c1-c1ccccc1
InChIInChI=1S/C31H32ClN3O2/c1-2-37-31(36)30-28(22-35-17-9-16-34(18-19-35)21-23-10-5-3-6-11-23)33-27-15-14-25(32)20-26(27)29(30)24-12-7-4-8-13-24/h3-8,10-15,20H,2,9,16-19,21-22H2,1H3
InChIKeyMYKJXCXZTHTZMM-UHFFFAOYSA-N
MW514.07 g/mol
LogP6.44
Rot. Bonds7

About ethyl 2-[(4-benzyl-1,4-diazepan-1-yl)methyl]-6-chloro-4-phenylquinoline-3-carboxylate

ethyl 2-[(4-benzyl-1,4-diazepan-1-yl)methyl]-6-chloro-4-phenylquinoline-3-carboxylate (PubChem CID 162643650) has the molecular formula C31H32ClN3O2 and a molecular weight of 514.07 g/mol. Its IUPAC name is ethyl 2-[(4-benzyl-1,4-diazepan-1-yl)methyl]-6-chloro-4-phenylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-benzyl-1,4-diazepan-1-yl)methyl]-6-chloro-4-phenylquinoline-3-carboxylate
PubChem CID162643650
Molecular FormulaC31H32ClN3O2
Molecular Weight514.07 g/mol
Exact Mass513.22
IUPAC Nameethyl 2-[(4-benzyl-1,4-diazepan-1-yl)methyl]-6-chloro-4-phenylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCCN(Cc3ccccc3)CC2)nc2ccc(Cl)cc2c1-c1ccccc1
InChIInChI=1S/C31H32ClN3O2/c1-2-37-31(36)30-28(22-35-17-9-16-34(18-19-35)21-23-10-5-3-6-11-23)33-27-15-14-25(32)20-26(27)29(30)24-12-7-4-8-13-24/h3-8,10-15,20H,2,9,16-19,21-22H2,1H3
InChIKeyMYKJXCXZTHTZMM-UHFFFAOYSA-N
XLogP6.44
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.07
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(4-benzyl-1,4-diazepan-1-yl)methyl]-6-chloro-4-phenylquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate
CID 629761
methyl 6-chloro-2-ethyl-4-phenylquinoline-3-carboxylate
CID 139242418
ethyl 6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-phenylquinoline-3-carboxylate
CID 102393462
6-chloro-2-methyl-4-phenylquinoline-3-carboxylic acid
CID 626798
ethyl 2-chloro-4-phenylquinoline-3-carboxylate
CID 15669479
ethyl 4-methyl-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]quinoline-3-carboxylate
CID 18191638
6-chloro-4-phenyl-2-piperidin-1-ylquinoline-3-carbohydrazide
CID 86683004
ethyl 6-chloro-4-phenylquinoline-2-carboxylate
CID 53355070
ethyl 2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-methylquinoline-3-carboxylate
CID 8932617
ethyl 7-bromo-4-phenyl-2-propylquinoline-3-carboxylate
CID 167448651
1-(6-chloro-4-phenyl-2-piperidin-1-ylquinolin-3-yl)ethanone
CID 2834583
methyl 2-[[(3S)-3-carbamoylpiperidin-1-yl]methyl]-4-phenylquinoline-3-carboxylate
CID 8545211

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-benzyl-1,4-diazepan-1-yl)methyl]-6-chloro-4-phenylquinoline-3-carboxylate?
The IUPAC name of ethyl 2-[(4-benzyl-1,4-diazepan-1-yl)methyl]-6-chloro-4-phenylquinoline-3-carboxylate (CID 162643650) is ethyl 2-[(4-benzyl-1,4-diazepan-1-yl)methyl]-6-chloro-4-phenylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-benzyl-1,4-diazepan-1-yl)methyl]-6-chloro-4-phenylquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-benzyl-1,4-diazepan-1-yl)methyl]-6-chloro-4-phenylquinoline-3-carboxylate is CCOC(=O)c1c(CN2CCCN(Cc3ccccc3)CC2)nc2ccc(Cl)cc2c1-c1ccccc1.
What is the InChIKey of ethyl 2-[(4-benzyl-1,4-diazepan-1-yl)methyl]-6-chloro-4-phenylquinoline-3-carboxylate?
The InChIKey is MYKJXCXZTHTZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O2/c1-2-37-31(36)30-28(22-35-17-9-16-34(18-19-35)21-23-10-5-3-6-11-23)33-27-15-14-25(32)20-26(27)29(30)24-12-7-4-8-13-24/h3-8,10-15,20H,2,9,16-19,21-22H2,1H3.
What are the key properties of ethyl 2-[(4-benzyl-1,4-diazepan-1-yl)methyl]-6-chloro-4-phenylquinoline-3-carboxylate?
ethyl 2-[(4-benzyl-1,4-diazepan-1-yl)methyl]-6-chloro-4-phenylquinoline-3-carboxylate has a molecular weight of 514.07 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-benzyl-1,4-diazepan-1-yl)methyl]-6-chloro-4-phenylquinoline-3-carboxylate is sourced from PubChem (CID 162643650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).