tert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate

C37H53N7O4 — CID 155128233

IUPACtert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate
SMILESCCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccc(N4CCN(C)CC4)cc3c2n1CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C37H53N7O4/c1-8-9-12-32-41-33-34(44(32)18-11-10-17-38-36(45)48-37(2,3)4)29-23-27(43-21-19-42(5)20-22-43)14-16-30(29)40-35(33)39-25-26-13-15-28(46-6)24-31(26)47-7/h13-16,23-24H,8-12,17-22,25H2,1-7H3,(H,38,45)(H,39,40)
InChIKeyYUUHPNPERYTSJC-UHFFFAOYSA-N
MW659.88 g/mol
LogP6.61
Rot. Bonds14

About tert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate

tert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate (PubChem CID 155128233) has the molecular formula C37H53N7O4 and a molecular weight of 659.88 g/mol. Its IUPAC name is tert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate
PubChem CID155128233
Molecular FormulaC37H53N7O4
Molecular Weight659.88 g/mol
Exact Mass659.42
IUPAC Nametert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate
SMILESCCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccc(N4CCN(C)CC4)cc3c2n1CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C37H53N7O4/c1-8-9-12-32-41-33-34(44(32)18-11-10-17-38-36(45)48-37(2,3)4)29-23-27(43-21-19-42(5)20-22-43)14-16-30(29)40-35(33)39-25-26-13-15-28(46-6)24-31(26)47-7/h13-16,23-24H,8-12,17-22,25H2,1-7H3,(H,38,45)(H,39,40)
InChIKeyYUUHPNPERYTSJC-UHFFFAOYSA-N
XLogP6.61
TPSA106.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.88
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate (CID 155128233) is tert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate is CCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccc(N4CCN(C)CC4)cc3c2n1CCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate?
The InChIKey is YUUHPNPERYTSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N7O4/c1-8-9-12-32-41-33-34(44(32)18-11-10-17-38-36(45)48-37(2,3)4)29-23-27(43-21-19-42(5)20-22-43)14-16-30(29)40-35(33)39-25-26-13-15-28(46-6)24-31(26)47-7/h13-16,23-24H,8-12,17-22,25H2,1-7H3,(H,38,45)(H,39,40).
What are the key properties of tert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate?
tert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate has a molecular weight of 659.88 g/mol, XLogP of 6.61, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate is sourced from PubChem (CID 155128233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).