1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[[4-fluoro-3-(2-methylpropoxy)phenyl]methyl]-3-(2-piperidin-1-ylethyl)urea

C36H50FN7O3 — CID 58294736

IUPAC1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[[4-fluoro-3-(2-methylpropoxy)phenyl]methyl]-3-(2-piperidin-1-ylethyl)urea
SMILESCOCCc1nc2c(N)nc3ccccc3c2n1CCCCN(Cc1ccc(F)c(OCC(C)C)c1)C(=O)NCCN1CCCCC1
InChIInChI=1S/C36H50FN7O3/c1-26(2)25-47-31-23-27(13-14-29(31)37)24-43(36(45)39-16-21-42-17-7-4-8-18-42)19-9-10-20-44-32(15-22-46-3)41-33-34(44)28-11-5-6-12-30(28)40-35(33)38/h5-6,11-14,23,26H,4,7-10,15-22,24-25H2,1-3H3,(H2,38,40)(H,39,45)
InChIKeyLORBDDBNADAYJX-UHFFFAOYSA-N
MW647.84 g/mol
LogP6.01
Rot. Bonds16

About 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[[4-fluoro-3-(2-methylpropoxy)phenyl]methyl]-3-(2-piperidin-1-ylethyl)urea

1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[[4-fluoro-3-(2-methylpropoxy)phenyl]methyl]-3-(2-piperidin-1-ylethyl)urea (PubChem CID 58294736) has the molecular formula C36H50FN7O3 and a molecular weight of 647.84 g/mol. Its IUPAC name is 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[[4-fluoro-3-(2-methylpropoxy)phenyl]methyl]-3-(2-piperidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[[4-fluoro-3-(2-methylpropoxy)phenyl]methyl]-3-(2-piperidin-1-ylethyl)urea
PubChem CID58294736
Molecular FormulaC36H50FN7O3
Molecular Weight647.84 g/mol
Exact Mass647.40
IUPAC Name1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[[4-fluoro-3-(2-methylpropoxy)phenyl]methyl]-3-(2-piperidin-1-ylethyl)urea
SMILESCOCCc1nc2c(N)nc3ccccc3c2n1CCCCN(Cc1ccc(F)c(OCC(C)C)c1)C(=O)NCCN1CCCCC1
InChIInChI=1S/C36H50FN7O3/c1-26(2)25-47-31-23-27(13-14-29(31)37)24-43(36(45)39-16-21-42-17-7-4-8-18-42)19-9-10-20-44-32(15-22-46-3)41-33-34(44)28-11-5-6-12-30(28)40-35(33)38/h5-6,11-14,23,26H,4,7-10,15-22,24-25H2,1-3H3,(H2,38,40)(H,39,45)
InChIKeyLORBDDBNADAYJX-UHFFFAOYSA-N
XLogP6.01
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.84
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[[4-fluoro-3-(2-methylpropoxy)phenyl]methyl]-3-(2-piperidin-1-ylethyl)urea with MolForge

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Related Compounds

N'-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)-N,N-dimethylethane-1,2-diamine
CID 943137
CP-673451
CID 10158940
Bmy 43351
CID 5487415
7-[4-[4-(2-Ethylbutyl)piperazin-1-yl]-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
CID 15005613
7-[4-(4-Benzylpiperazin-1-yl)-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
CID 15005621
7-[5-[4-(Cyclohexylmethyl)piperazin-1-yl]-5-oxopentoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
CID 15005634
7-[6-[4-(Cyclohexylmethyl)piperazin-1-yl]-6-oxohexoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
CID 15005635
4-(2,3-dihydro-2-oxo-1H-imidazo[4,5-b]quinolin-7-yloxy)-N-[1-(phenylmethyl)-4-piperidinyl]butanamide
CID 15005646
8-((4-Fluoropiperidin-4-yl)methoxy)-2-(7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl)quinoline
CID 25094493
3-[8-Amino-1-(4-ethoxy-8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
CID 71763140
7-[4-Oxo-4-[4-(2-propylpentyl)piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
CID 15005614
7-[4-[4-(2-Cyclohexylethyl)piperazin-1-yl]-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
CID 15005619

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[[4-fluoro-3-(2-methylpropoxy)phenyl]methyl]-3-(2-piperidin-1-ylethyl)urea?
The IUPAC name of 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[[4-fluoro-3-(2-methylpropoxy)phenyl]methyl]-3-(2-piperidin-1-ylethyl)urea (CID 58294736) is 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[[4-fluoro-3-(2-methylpropoxy)phenyl]methyl]-3-(2-piperidin-1-ylethyl)urea.
What is the SMILES notation for 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[[4-fluoro-3-(2-methylpropoxy)phenyl]methyl]-3-(2-piperidin-1-ylethyl)urea?
The canonical SMILES for 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[[4-fluoro-3-(2-methylpropoxy)phenyl]methyl]-3-(2-piperidin-1-ylethyl)urea is COCCc1nc2c(N)nc3ccccc3c2n1CCCCN(Cc1ccc(F)c(OCC(C)C)c1)C(=O)NCCN1CCCCC1.
What is the InChIKey of 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[[4-fluoro-3-(2-methylpropoxy)phenyl]methyl]-3-(2-piperidin-1-ylethyl)urea?
The InChIKey is LORBDDBNADAYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50FN7O3/c1-26(2)25-47-31-23-27(13-14-29(31)37)24-43(36(45)39-16-21-42-17-7-4-8-18-42)19-9-10-20-44-32(15-22-46-3)41-33-34(44)28-11-5-6-12-30(28)40-35(33)38/h5-6,11-14,23,26H,4,7-10,15-22,24-25H2,1-3H3,(H2,38,40)(H,39,45).
What are the key properties of 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[[4-fluoro-3-(2-methylpropoxy)phenyl]methyl]-3-(2-piperidin-1-ylethyl)urea?
1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[[4-fluoro-3-(2-methylpropoxy)phenyl]methyl]-3-(2-piperidin-1-ylethyl)urea has a molecular weight of 647.84 g/mol, XLogP of 6.01, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[[4-fluoro-3-(2-methylpropoxy)phenyl]methyl]-3-(2-piperidin-1-ylethyl)urea is sourced from PubChem (CID 58294736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).