tert-butyl N-[5-[2-butyl-4-(2,4-dimethoxyanilino)-1-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]pentyl]carbamate

C41H53N5O6 — CID 151430972

IUPACtert-butyl N-[5-[2-butyl-4-(2,4-dimethoxyanilino)-1-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]pentyl]carbamate
SMILESCCCCc1nc2c(Nc3ccc(OC)cc3OC)nc3cc(CCCCCNC(=O)OC(C)(C)C)ccc3c2n1Cc1ccc(OC)cc1OC
InChIInChI=1S/C41H53N5O6/c1-9-10-15-36-45-37-38(46(36)26-28-17-18-29(48-5)24-34(28)50-7)31-20-16-27(14-12-11-13-22-42-40(47)52-41(2,3)4)23-33(31)44-39(37)43-32-21-19-30(49-6)25-35(32)51-8/h16-21,23-25H,9-15,22,26H2,1-8H3,(H,42,47)(H,43,44)
InChIKeyPCMSSTAZKDYXLL-UHFFFAOYSA-N
MW711.90 g/mol
LogP8.99
Rot. Bonds17

About tert-butyl N-[5-[2-butyl-4-(2,4-dimethoxyanilino)-1-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]pentyl]carbamate

tert-butyl N-[5-[2-butyl-4-(2,4-dimethoxyanilino)-1-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]pentyl]carbamate (PubChem CID 151430972) has the molecular formula C41H53N5O6 and a molecular weight of 711.90 g/mol. Its IUPAC name is tert-butyl N-[5-[2-butyl-4-(2,4-dimethoxyanilino)-1-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-butyl-4-(2,4-dimethoxyanilino)-1-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]pentyl]carbamate
PubChem CID151430972
Molecular FormulaC41H53N5O6
Molecular Weight711.90 g/mol
Exact Mass711.40
IUPAC Nametert-butyl N-[5-[2-butyl-4-(2,4-dimethoxyanilino)-1-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]pentyl]carbamate
SMILESCCCCc1nc2c(Nc3ccc(OC)cc3OC)nc3cc(CCCCCNC(=O)OC(C)(C)C)ccc3c2n1Cc1ccc(OC)cc1OC
InChIInChI=1S/C41H53N5O6/c1-9-10-15-36-45-37-38(46(36)26-28-17-18-29(48-5)24-34(28)50-7)31-20-16-27(14-12-11-13-22-42-40(47)52-41(2,3)4)23-33(31)44-39(37)43-32-21-19-30(49-6)25-35(32)51-8/h16-21,23-25H,9-15,22,26H2,1-8H3,(H,42,47)(H,43,44)
InChIKeyPCMSSTAZKDYXLL-UHFFFAOYSA-N
XLogP8.99
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.90
LogP ≤ 58.99
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-[5-[2-butyl-4-(2,4-dimethoxyanilino)-1-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-butyl-4-(2,4-dimethoxyanilino)-1-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]pentyl]carbamate (CID 151430972) is tert-butyl N-[5-[2-butyl-4-(2,4-dimethoxyanilino)-1-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-butyl-4-(2,4-dimethoxyanilino)-1-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-butyl-4-(2,4-dimethoxyanilino)-1-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]pentyl]carbamate is CCCCc1nc2c(Nc3ccc(OC)cc3OC)nc3cc(CCCCCNC(=O)OC(C)(C)C)ccc3c2n1Cc1ccc(OC)cc1OC.
What is the InChIKey of tert-butyl N-[5-[2-butyl-4-(2,4-dimethoxyanilino)-1-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]pentyl]carbamate?
The InChIKey is PCMSSTAZKDYXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53N5O6/c1-9-10-15-36-45-37-38(46(36)26-28-17-18-29(48-5)24-34(28)50-7)31-20-16-27(14-12-11-13-22-42-40(47)52-41(2,3)4)23-33(31)44-39(37)43-32-21-19-30(49-6)25-35(32)51-8/h16-21,23-25H,9-15,22,26H2,1-8H3,(H,42,47)(H,43,44).
What are the key properties of tert-butyl N-[5-[2-butyl-4-(2,4-dimethoxyanilino)-1-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]pentyl]carbamate?
tert-butyl N-[5-[2-butyl-4-(2,4-dimethoxyanilino)-1-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]pentyl]carbamate has a molecular weight of 711.90 g/mol, XLogP of 8.99, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[2-butyl-4-(2,4-dimethoxyanilino)-1-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]pentyl]carbamate is sourced from PubChem (CID 151430972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).