N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide

C29H29BrN4O2 — CID 98401545

IUPACN-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide
SMILESCOc1ccc(N2CCN(c3cc(C(=O)N[C@H](C)c4ccc(Br)cc4)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C29H29BrN4O2/c1-20(21-7-9-22(30)10-8-21)31-29(35)26-19-28(32-27-6-4-3-5-25(26)27)34-17-15-33(16-18-34)23-11-13-24(36-2)14-12-23/h3-14,19-20H,15-18H2,1-2H3,(H,31,35)/t20-/m1/s1
InChIKeyILIWQVSHVISPRQ-HXUWFJFHSA-N
MW545.48 g/mol
LogP5.82
Rot. Bonds6

About N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide

N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide (PubChem CID 98401545) has the molecular formula C29H29BrN4O2 and a molecular weight of 545.48 g/mol. Its IUPAC name is N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide
PubChem CID98401545
Molecular FormulaC29H29BrN4O2
Molecular Weight545.48 g/mol
Exact Mass544.15
IUPAC NameN-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide
SMILESCOc1ccc(N2CCN(c3cc(C(=O)N[C@H](C)c4ccc(Br)cc4)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C29H29BrN4O2/c1-20(21-7-9-22(30)10-8-21)31-29(35)26-19-28(32-27-6-4-3-5-25(26)27)34-17-15-33(16-18-34)23-11-13-24(36-2)14-12-23/h3-14,19-20H,15-18H2,1-2H3,(H,31,35)/t20-/m1/s1
InChIKeyILIWQVSHVISPRQ-HXUWFJFHSA-N
XLogP5.82
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.48
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[5-(diethylamino)pentan-2-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide
CID 46091077
N-[1-(4-bromophenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 46098159
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 92821447
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-propoxypropyl)quinoline-4-carboxamide
CID 46090934
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)quinoline-4-carboxamide
CID 46091052
2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylquinoline
CID 4884632
4-(4-methoxyphenyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 108988796
2-(4-methoxyphenyl)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]quinoline-4-carboxamide
CID 40875191
2-bromo-N-[(1S)-1-(4-bromophenyl)ethyl]-5-methoxybenzamide
CID 8752261
6-[(4-methoxybenzoyl)amino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50784035
2-(4-butoxyphenyl)-N-[1-(4-methoxyphenyl)ethyl]quinoline-4-carboxamide
CID 3274863
2-bromo-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 962592

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide?
The IUPAC name of N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide (CID 98401545) is N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide is COc1ccc(N2CCN(c3cc(C(=O)N[C@H](C)c4ccc(Br)cc4)c4ccccc4n3)CC2)cc1.
What is the InChIKey of N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide?
The InChIKey is ILIWQVSHVISPRQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H29BrN4O2/c1-20(21-7-9-22(30)10-8-21)31-29(35)26-19-28(32-27-6-4-3-5-25(26)27)34-17-15-33(16-18-34)23-11-13-24(36-2)14-12-23/h3-14,19-20H,15-18H2,1-2H3,(H,31,35)/t20-/m1/s1.
What are the key properties of N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide?
N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide has a molecular weight of 545.48 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide is sourced from PubChem (CID 98401545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).