tert-butyl N-[5-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-5-oxopentyl]carbamate

C31H40N6O3 — CID 164926413

IUPACtert-butyl N-[5-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-5-oxopentyl]carbamate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(NC(=O)CCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H40N6O3/c1-5-6-13-25-36-27-28(23-11-7-8-12-24(23)35-29(27)32)37(25)20-21-15-17-22(18-16-21)34-26(38)14-9-10-19-33-30(39)40-31(2,3)4/h7-8,11-12,15-18H,5-6,9-10,13-14,19-20H2,1-4H3,(H2,32,35)(H,33,39)(H,34,38)
InChIKeyFPEFGJHJCNWONC-UHFFFAOYSA-N
MW544.70 g/mol
LogP6.19
Rot. Bonds11

About tert-butyl N-[5-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-5-oxopentyl]carbamate

tert-butyl N-[5-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-5-oxopentyl]carbamate (PubChem CID 164926413) has the molecular formula C31H40N6O3 and a molecular weight of 544.70 g/mol. Its IUPAC name is tert-butyl N-[5-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-5-oxopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-5-oxopentyl]carbamate
PubChem CID164926413
Molecular FormulaC31H40N6O3
Molecular Weight544.70 g/mol
Exact Mass544.32
IUPAC Nametert-butyl N-[5-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-5-oxopentyl]carbamate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(NC(=O)CCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H40N6O3/c1-5-6-13-25-36-27-28(23-11-7-8-12-24(23)35-29(27)32)37(25)20-21-15-17-22(18-16-21)34-26(38)14-9-10-19-33-30(39)40-31(2,3)4/h7-8,11-12,15-18H,5-6,9-10,13-14,19-20H2,1-4H3,(H2,32,35)(H,33,39)(H,34,38)
InChIKeyFPEFGJHJCNWONC-UHFFFAOYSA-N
XLogP6.19
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-5-oxopentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-5-oxopentyl]carbamate (CID 164926413) is tert-butyl N-[5-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-5-oxopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-5-oxopentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-5-oxopentyl]carbamate is CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(NC(=O)CCCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[5-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-5-oxopentyl]carbamate?
The InChIKey is FPEFGJHJCNWONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O3/c1-5-6-13-25-36-27-28(23-11-7-8-12-24(23)35-29(27)32)37(25)20-21-15-17-22(18-16-21)34-26(38)14-9-10-19-33-30(39)40-31(2,3)4/h7-8,11-12,15-18H,5-6,9-10,13-14,19-20H2,1-4H3,(H2,32,35)(H,33,39)(H,34,38).
What are the key properties of tert-butyl N-[5-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-5-oxopentyl]carbamate?
tert-butyl N-[5-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-5-oxopentyl]carbamate has a molecular weight of 544.70 g/mol, XLogP of 6.19, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-5-oxopentyl]carbamate is sourced from PubChem (CID 164926413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).