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

C30H38N6O3 — CID 164926474

IUPACtert-butyl N-[4-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-4-oxobutyl]carbamate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(NC(=O)CCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H38N6O3/c1-5-6-12-24-35-26-27(22-10-7-8-11-23(22)34-28(26)31)36(24)19-20-14-16-21(17-15-20)33-25(37)13-9-18-32-29(38)39-30(2,3)4/h7-8,10-11,14-17H,5-6,9,12-13,18-19H2,1-4H3,(H2,31,34)(H,32,38)(H,33,37)
InChIKeyMKDHYPXNDZNEIB-UHFFFAOYSA-N
MW530.67 g/mol
LogP5.80
Rot. Bonds10

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

tert-butyl N-[4-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-4-oxobutyl]carbamate (PubChem CID 164926474) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-4-oxobutyl]carbamate
PubChem CID164926474
Molecular FormulaC30H38N6O3
Molecular Weight530.67 g/mol
Exact Mass530.30
IUPAC Nametert-butyl N-[4-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-4-oxobutyl]carbamate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(NC(=O)CCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H38N6O3/c1-5-6-12-24-35-26-27(22-10-7-8-11-23(22)34-28(26)31)36(24)19-20-14-16-21(17-15-20)33-25(37)13-9-18-32-29(38)39-30(2,3)4/h7-8,10-11,14-17H,5-6,9,12-13,18-19H2,1-4H3,(H2,31,34)(H,32,38)(H,33,37)
InChIKeyMKDHYPXNDZNEIB-UHFFFAOYSA-N
XLogP5.80
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 55.80
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-[4-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-4-oxobutyl]carbamate (CID 164926474) is tert-butyl N-[4-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-4-oxobutyl]carbamate is CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(NC(=O)CCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-4-oxobutyl]carbamate?
The InChIKey is MKDHYPXNDZNEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O3/c1-5-6-12-24-35-26-27(22-10-7-8-11-23(22)34-28(26)31)36(24)19-20-14-16-21(17-15-20)33-25(37)13-9-18-32-29(38)39-30(2,3)4/h7-8,10-11,14-17H,5-6,9,12-13,18-19H2,1-4H3,(H2,31,34)(H,32,38)(H,33,37).
What are the key properties of tert-butyl N-[4-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-4-oxobutyl]carbamate?
tert-butyl N-[4-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-4-oxobutyl]carbamate has a molecular weight of 530.67 g/mol, XLogP of 5.80, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-4-oxobutyl]carbamate is sourced from PubChem (CID 164926474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).