benzyl N-[4-[[6-butyl-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-5-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopentyl]carbamate

C42H54N6O5 — CID 71084735

IUPACbenzyl N-[4-[[6-butyl-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-5-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopentyl]carbamate
SMILESCCCCc1ccc2nc(-c3ccc(OC)cc3)cc(C(=O)NC(CCCNC(=O)OCc3ccccc3)C(=O)NCCCN3CCN(C)CC3)c2c1
InChIInChI=1S/C42H54N6O5/c1-4-5-11-31-15-20-37-35(28-31)36(29-39(45-37)33-16-18-34(52-3)19-17-33)40(49)46-38(41(50)43-22-10-23-48-26-24-47(2)25-27-48)14-9-21-44-42(51)53-30-32-12-7-6-8-13-32/h6-8,12-13,15-20,28-29,38H,4-5,9-11,14,21-27,30H2,1-3H3,(H,43,50)(H,44,51)(H,46,49)
InChIKeyNWIZRBOLNUOVLM-UHFFFAOYSA-N
MW722.93 g/mol
LogP5.81
Rot. Bonds18

About benzyl N-[4-[[6-butyl-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-5-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopentyl]carbamate

benzyl N-[4-[[6-butyl-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-5-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopentyl]carbamate (PubChem CID 71084735) has the molecular formula C42H54N6O5 and a molecular weight of 722.93 g/mol. Its IUPAC name is benzyl N-[4-[[6-butyl-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-5-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[[6-butyl-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-5-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopentyl]carbamate
PubChem CID71084735
Molecular FormulaC42H54N6O5
Molecular Weight722.93 g/mol
Exact Mass722.42
IUPAC Namebenzyl N-[4-[[6-butyl-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-5-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopentyl]carbamate
SMILESCCCCc1ccc2nc(-c3ccc(OC)cc3)cc(C(=O)NC(CCCNC(=O)OCc3ccccc3)C(=O)NCCCN3CCN(C)CC3)c2c1
InChIInChI=1S/C42H54N6O5/c1-4-5-11-31-15-20-37-35(28-31)36(29-39(45-37)33-16-18-34(52-3)19-17-33)40(49)46-38(41(50)43-22-10-23-48-26-24-47(2)25-27-48)14-9-21-44-42(51)53-30-32-12-7-6-8-13-32/h6-8,12-13,15-20,28-29,38H,4-5,9-11,14,21-27,30H2,1-3H3,(H,43,50)(H,44,51)(H,46,49)
InChIKeyNWIZRBOLNUOVLM-UHFFFAOYSA-N
XLogP5.81
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.93
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[5-[[6-butyl-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-6-[3-(4-methylpiperazin-1-yl)propylamino]-6-oxohexyl]carbamate
CID 71084739
6-butyl-N-[1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 71084745
N-[3-(azepan-1-yl)propyl]-2-(4-methoxyphenyl)-6-propan-2-ylquinoline-4-carboxamide
CID 3443763
2-(3-methoxyphenyl)-N-[3-[4-[3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]propyl]piperazin-1-yl]propyl]quinoline-4-carboxamide
CID 4139661
2-(4-methoxyphenyl)-6-methyl-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
CID 42749976
benzyl N-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentyl]carbamate
CID 70278550
benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate
CID 135364014
2-(4-methoxyphenyl)-6-methyl-N-pentylquinoline-4-carboxamide
CID 42749978
6-butyl-2-(4-methylphenyl)quinoline-4-carboxylic acid
CID 3996403
benzyl 4-[[(2S)-2-[[6-(4-methoxyphenyl)-2-oxohexanoyl]amino]hexanoyl]amino]butanoate
CID 132819922
2-(4-methoxyphenyl)-N-[4-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]butyl]quinoline-4-carboxamide
CID 3631336
2-(4-methoxyphenyl)-N-(2-phenylethyl)-6-propan-2-ylquinoline-4-carboxamide
CID 3443764

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[6-butyl-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-5-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopentyl]carbamate?
The IUPAC name of benzyl N-[4-[[6-butyl-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-5-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopentyl]carbamate (CID 71084735) is benzyl N-[4-[[6-butyl-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-5-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopentyl]carbamate.
What is the SMILES notation for benzyl N-[4-[[6-butyl-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-5-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopentyl]carbamate?
The canonical SMILES for benzyl N-[4-[[6-butyl-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-5-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopentyl]carbamate is CCCCc1ccc2nc(-c3ccc(OC)cc3)cc(C(=O)NC(CCCNC(=O)OCc3ccccc3)C(=O)NCCCN3CCN(C)CC3)c2c1.
What is the InChIKey of benzyl N-[4-[[6-butyl-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-5-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopentyl]carbamate?
The InChIKey is NWIZRBOLNUOVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N6O5/c1-4-5-11-31-15-20-37-35(28-31)36(29-39(45-37)33-16-18-34(52-3)19-17-33)40(49)46-38(41(50)43-22-10-23-48-26-24-47(2)25-27-48)14-9-21-44-42(51)53-30-32-12-7-6-8-13-32/h6-8,12-13,15-20,28-29,38H,4-5,9-11,14,21-27,30H2,1-3H3,(H,43,50)(H,44,51)(H,46,49).
What are the key properties of benzyl N-[4-[[6-butyl-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-5-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopentyl]carbamate?
benzyl N-[4-[[6-butyl-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-5-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopentyl]carbamate has a molecular weight of 722.93 g/mol, XLogP of 5.81, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[[6-butyl-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-5-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopentyl]carbamate is sourced from PubChem (CID 71084735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).