[6-(cyanomethoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid

C24H25N3O3 — CID 68834233

IUPAC[6-(cyanomethoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid
SMILESCc1ccc(-c2c(CNC(=O)O)c(CC(C)C)nc3ccc(OCC#N)cc23)cc1
InChIInChI=1S/C24H25N3O3/c1-15(2)12-22-20(14-26-24(28)29)23(17-6-4-16(3)5-7-17)19-13-18(30-11-10-25)8-9-21(19)27-22/h4-9,13,15,26H,11-12,14H2,1-3H3,(H,28,29)
InChIKeyFPSAXSMPPLQGKD-UHFFFAOYSA-N
MW403.48 g/mol
LogP5.08
Rot. Bonds7

About [6-(cyanomethoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid

[6-(cyanomethoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid (PubChem CID 68834233) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is [6-(cyanomethoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[6-(cyanomethoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid
PubChem CID68834233
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name[6-(cyanomethoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid
SMILESCc1ccc(-c2c(CNC(=O)O)c(CC(C)C)nc3ccc(OCC#N)cc23)cc1
InChIInChI=1S/C24H25N3O3/c1-15(2)12-22-20(14-26-24(28)29)23(17-6-4-16(3)5-7-17)19-13-18(30-11-10-25)8-9-21(19)27-22/h4-9,13,15,26H,11-12,14H2,1-3H3,(H,28,29)
InChIKeyFPSAXSMPPLQGKD-UHFFFAOYSA-N
XLogP5.08
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-(cyanomethoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid?
The IUPAC name of [6-(cyanomethoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid (CID 68834233) is [6-(cyanomethoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid.
What is the SMILES notation for [6-(cyanomethoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid?
The canonical SMILES for [6-(cyanomethoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid is Cc1ccc(-c2c(CNC(=O)O)c(CC(C)C)nc3ccc(OCC#N)cc23)cc1.
What is the InChIKey of [6-(cyanomethoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid?
The InChIKey is FPSAXSMPPLQGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-15(2)12-22-20(14-26-24(28)29)23(17-6-4-16(3)5-7-17)19-13-18(30-11-10-25)8-9-21(19)27-22/h4-9,13,15,26H,11-12,14H2,1-3H3,(H,28,29).
What are the key properties of [6-(cyanomethoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid?
[6-(cyanomethoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid has a molecular weight of 403.48 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(cyanomethoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid is sourced from PubChem (CID 68834233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).