N-ethyl-3-[(4-methyl-1-oxidopiperazin-1-ium-1-yl)methyl]-N,2-diphenylquinoline-4-carboxamide

C30H32N4O2 — CID 87710583

IUPACN-ethyl-3-[(4-methyl-1-oxidopiperazin-1-ium-1-yl)methyl]-N,2-diphenylquinoline-4-carboxamide
SMILESCCN(C(=O)c1c(C[N+]2([O-])CCN(C)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C30H32N4O2/c1-3-33(24-14-8-5-9-15-24)30(35)28-25-16-10-11-17-27(25)31-29(23-12-6-4-7-13-23)26(28)22-34(36)20-18-32(2)19-21-34/h4-17H,3,18-22H2,1-2H3
InChIKeyGZSDPFGMPUNQKM-UHFFFAOYSA-N
MW480.61 g/mol
LogP5.33
Rot. Bonds6

About N-ethyl-3-[(4-methyl-1-oxidopiperazin-1-ium-1-yl)methyl]-N,2-diphenylquinoline-4-carboxamide

N-ethyl-3-[(4-methyl-1-oxidopiperazin-1-ium-1-yl)methyl]-N,2-diphenylquinoline-4-carboxamide (PubChem CID 87710583) has the molecular formula C30H32N4O2 and a molecular weight of 480.61 g/mol. Its IUPAC name is N-ethyl-3-[(4-methyl-1-oxidopiperazin-1-ium-1-yl)methyl]-N,2-diphenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-3-[(4-methyl-1-oxidopiperazin-1-ium-1-yl)methyl]-N,2-diphenylquinoline-4-carboxamide
PubChem CID87710583
Molecular FormulaC30H32N4O2
Molecular Weight480.61 g/mol
Exact Mass480.25
IUPAC NameN-ethyl-3-[(4-methyl-1-oxidopiperazin-1-ium-1-yl)methyl]-N,2-diphenylquinoline-4-carboxamide
SMILESCCN(C(=O)c1c(C[N+]2([O-])CCN(C)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C30H32N4O2/c1-3-33(24-14-8-5-9-15-24)30(35)28-25-16-10-11-17-27(25)31-29(23-12-6-4-7-13-23)26(28)22-34(36)20-18-32(2)19-21-34/h4-17H,3,18-22H2,1-2H3
InChIKeyGZSDPFGMPUNQKM-UHFFFAOYSA-N
XLogP5.33
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxylic acid
CID 23497641
N,N,3-triethyl-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
CID 11394108
3-[[benzenesulfonyl(methyl)amino]methyl]-2-phenylquinoline-4-carboxylic acid
CID 70326834
2-phenylquinoline-3,4-dicarboxylic acid
CID 71341092
ethane;3-[(2-oxopyrrolidin-1-yl)methyl]-2-phenylquinoline-4-carboxylic acid
CID 90730563
3-(methylsulfonylmethyl)-2-phenylquinoline-4-carboxylic acid
CID 59799728
3-(dimethylamino)-2-phenylquinoline-4-carboxylic acid
CID 16643681
methyl 3-[(dimethylamino)methyl]-2-phenylquinoline-4-carboxylate
CID 10781962
2-phenyl-3-[(4-sulfamoylpiperazin-1-yl)methyl]quinoline-4-carboxylic acid
CID 23497681
methyl N-[[3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68969814
3-methyl-2-phenylquinoline-4-carboxylic acid;hydrochloride
CID 140991456
N-ethyl-3-methyl-N-phenylimidazole-4-carboxamide
CID 42789423

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[(4-methyl-1-oxidopiperazin-1-ium-1-yl)methyl]-N,2-diphenylquinoline-4-carboxamide?
The IUPAC name of N-ethyl-3-[(4-methyl-1-oxidopiperazin-1-ium-1-yl)methyl]-N,2-diphenylquinoline-4-carboxamide (CID 87710583) is N-ethyl-3-[(4-methyl-1-oxidopiperazin-1-ium-1-yl)methyl]-N,2-diphenylquinoline-4-carboxamide.
What is the SMILES notation for N-ethyl-3-[(4-methyl-1-oxidopiperazin-1-ium-1-yl)methyl]-N,2-diphenylquinoline-4-carboxamide?
The canonical SMILES for N-ethyl-3-[(4-methyl-1-oxidopiperazin-1-ium-1-yl)methyl]-N,2-diphenylquinoline-4-carboxamide is CCN(C(=O)c1c(C[N+]2([O-])CCN(C)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1.
What is the InChIKey of N-ethyl-3-[(4-methyl-1-oxidopiperazin-1-ium-1-yl)methyl]-N,2-diphenylquinoline-4-carboxamide?
The InChIKey is GZSDPFGMPUNQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O2/c1-3-33(24-14-8-5-9-15-24)30(35)28-25-16-10-11-17-27(25)31-29(23-12-6-4-7-13-23)26(28)22-34(36)20-18-32(2)19-21-34/h4-17H,3,18-22H2,1-2H3.
What are the key properties of N-ethyl-3-[(4-methyl-1-oxidopiperazin-1-ium-1-yl)methyl]-N,2-diphenylquinoline-4-carboxamide?
N-ethyl-3-[(4-methyl-1-oxidopiperazin-1-ium-1-yl)methyl]-N,2-diphenylquinoline-4-carboxamide has a molecular weight of 480.61 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[(4-methyl-1-oxidopiperazin-1-ium-1-yl)methyl]-N,2-diphenylquinoline-4-carboxamide is sourced from PubChem (CID 87710583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).