tert-butyl N-[4-(4-amino-2-propyl-7-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate

C27H34N6O2 — CID 23549088

IUPACtert-butyl N-[4-(4-amino-2-propyl-7-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate
SMILESCCCc1nc2c(N)nc3cc(-c4cccnc4)ccc3c2n1CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C27H34N6O2/c1-5-9-22-32-23-24(33(22)15-7-6-14-30-26(34)35-27(2,3)4)20-12-11-18(16-21(20)31-25(23)28)19-10-8-13-29-17-19/h8,10-13,16-17H,5-7,9,14-15H2,1-4H3,(H2,28,31)(H,30,34)
InChIKeyLYFVLMLQQCDAAU-UHFFFAOYSA-N
MW474.61 g/mol
LogP5.49
Rot. Bonds8

About tert-butyl N-[4-(4-amino-2-propyl-7-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate

tert-butyl N-[4-(4-amino-2-propyl-7-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate (PubChem CID 23549088) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is tert-butyl N-[4-(4-amino-2-propyl-7-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-amino-2-propyl-7-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate
PubChem CID23549088
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Nametert-butyl N-[4-(4-amino-2-propyl-7-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate
SMILESCCCc1nc2c(N)nc3cc(-c4cccnc4)ccc3c2n1CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C27H34N6O2/c1-5-9-22-32-23-24(33(22)15-7-6-14-30-26(34)35-27(2,3)4)20-12-11-18(16-21(20)31-25(23)28)19-10-8-13-29-17-19/h8,10-13,16-17H,5-7,9,14-15H2,1-4H3,(H2,28,31)(H,30,34)
InChIKeyLYFVLMLQQCDAAU-UHFFFAOYSA-N
XLogP5.49
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 55.49
H-Bond Donors ≤ 52
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-amino-2-propyl-7-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-amino-2-propyl-7-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate (CID 23549088) is tert-butyl N-[4-(4-amino-2-propyl-7-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-amino-2-propyl-7-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-amino-2-propyl-7-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate is CCCc1nc2c(N)nc3cc(-c4cccnc4)ccc3c2n1CCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(4-amino-2-propyl-7-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate?
The InChIKey is LYFVLMLQQCDAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-5-9-22-32-23-24(33(22)15-7-6-14-30-26(34)35-27(2,3)4)20-12-11-18(16-21(20)31-25(23)28)19-10-8-13-29-17-19/h8,10-13,16-17H,5-7,9,14-15H2,1-4H3,(H2,28,31)(H,30,34).
What are the key properties of tert-butyl N-[4-(4-amino-2-propyl-7-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate?
tert-butyl N-[4-(4-amino-2-propyl-7-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate has a molecular weight of 474.61 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-amino-2-propyl-7-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate is sourced from PubChem (CID 23549088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).