3-[3-(3-methoxycyclohexyl)-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid

C28H35N3O3 — CID 142545991

IUPAC3-[3-(3-methoxycyclohexyl)-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid
SMILESCOC1CCCC(n2c(CC(C(=O)O)c3ccccc3)nc3c4c(ccc32)N(C)C(C)CC4)C1
InChIInChI=1S/C28H35N3O3/c1-18-12-13-22-24(30(18)2)14-15-25-27(22)29-26(31(25)20-10-7-11-21(16-20)34-3)17-23(28(32)33)19-8-5-4-6-9-19/h4-6,8-9,14-15,18,20-21,23H,7,10-13,16-17H2,1-3H3,(H,32,33)
InChIKeyZRCXEDNHPBEKNH-UHFFFAOYSA-N
MW461.61 g/mol
LogP5.35
Rot. Bonds6

About 3-[3-(3-methoxycyclohexyl)-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid

3-[3-(3-methoxycyclohexyl)-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid (PubChem CID 142545991) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is 3-[3-(3-methoxycyclohexyl)-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[3-(3-methoxycyclohexyl)-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid
PubChem CID142545991
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Name3-[3-(3-methoxycyclohexyl)-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid
SMILESCOC1CCCC(n2c(CC(C(=O)O)c3ccccc3)nc3c4c(ccc32)N(C)C(C)CC4)C1
InChIInChI=1S/C28H35N3O3/c1-18-12-13-22-24(30(18)2)14-15-25-27(22)29-26(31(25)20-10-7-11-21(16-20)34-3)17-23(28(32)33)19-8-5-4-6-9-19/h4-6,8-9,14-15,18,20-21,23H,7,10-13,16-17H2,1-3H3,(H,32,33)
InChIKeyZRCXEDNHPBEKNH-UHFFFAOYSA-N
XLogP5.35
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-(3-methoxycyclohexyl)-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid with MolForge

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Related Compounds

US11292791, Example 449
CID 138478925
US11292791, Example 414
CID 138478927
US11292791, Example 447
CID 138479303
US11292791, Example 594
CID 138479591
US11292791, Example 405
CID 142546347
US11292791, Example 407
CID 146685838
US11292791, Example 432
CID 146704342
US11292791, Example 502
CID 146913625
US11292791, Example 876
CID 147335205
US11292791, Example 629
CID 147398817
US11292791, Example 581
CID 147587306
US11292791, Example 676
CID 147588680

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methoxycyclohexyl)-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid?
The IUPAC name of 3-[3-(3-methoxycyclohexyl)-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid (CID 142545991) is 3-[3-(3-methoxycyclohexyl)-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[3-(3-methoxycyclohexyl)-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid?
The canonical SMILES for 3-[3-(3-methoxycyclohexyl)-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid is COC1CCCC(n2c(CC(C(=O)O)c3ccccc3)nc3c4c(ccc32)N(C)C(C)CC4)C1.
What is the InChIKey of 3-[3-(3-methoxycyclohexyl)-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid?
The InChIKey is ZRCXEDNHPBEKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-18-12-13-22-24(30(18)2)14-15-25-27(22)29-26(31(25)20-10-7-11-21(16-20)34-3)17-23(28(32)33)19-8-5-4-6-9-19/h4-6,8-9,14-15,18,20-21,23H,7,10-13,16-17H2,1-3H3,(H,32,33).
What are the key properties of 3-[3-(3-methoxycyclohexyl)-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid?
3-[3-(3-methoxycyclohexyl)-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid has a molecular weight of 461.61 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methoxycyclohexyl)-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid is sourced from PubChem (CID 142545991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).