2-[4-[4-[4-[(3-propan-2-ylphenyl)carbamoyl]quinolin-7-yl]phenyl]cyclohexyl]acetic acid

C33H34N2O3 — CID 90655568

IUPAC2-[4-[4-[4-[(3-propan-2-ylphenyl)carbamoyl]quinolin-7-yl]phenyl]cyclohexyl]acetic acid
SMILESCC(C)c1cccc(NC(=O)c2ccnc3cc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)ccc23)c1
InChIInChI=1S/C33H34N2O3/c1-21(2)26-4-3-5-28(19-26)35-33(38)30-16-17-34-31-20-27(14-15-29(30)31)25-12-10-24(11-13-25)23-8-6-22(7-9-23)18-32(36)37/h3-5,10-17,19-23H,6-9,18H2,1-2H3,(H,35,38)(H,36,37)
InChIKeyIKMARAMDTRCOCT-UHFFFAOYSA-N
MW506.65 g/mol
LogP8.03
Rot. Bonds7

About 2-[4-[4-[4-[(3-propan-2-ylphenyl)carbamoyl]quinolin-7-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[4-[(3-propan-2-ylphenyl)carbamoyl]quinolin-7-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 90655568) has the molecular formula C33H34N2O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is 2-[4-[4-[4-[(3-propan-2-ylphenyl)carbamoyl]quinolin-7-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[(3-propan-2-ylphenyl)carbamoyl]quinolin-7-yl]phenyl]cyclohexyl]acetic acid
PubChem CID90655568
Molecular FormulaC33H34N2O3
Molecular Weight506.65 g/mol
Exact Mass506.26
IUPAC Name2-[4-[4-[4-[(3-propan-2-ylphenyl)carbamoyl]quinolin-7-yl]phenyl]cyclohexyl]acetic acid
SMILESCC(C)c1cccc(NC(=O)c2ccnc3cc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)ccc23)c1
InChIInChI=1S/C33H34N2O3/c1-21(2)26-4-3-5-28(19-26)35-33(38)30-16-17-34-31-20-27(14-15-29(30)31)25-12-10-24(11-13-25)23-8-6-22(7-9-23)18-32(36)37/h3-5,10-17,19-23H,6-9,18H2,1-2H3,(H,35,38)(H,36,37)
InChIKeyIKMARAMDTRCOCT-UHFFFAOYSA-N
XLogP8.03
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[(3-propan-2-ylphenyl)carbamoyl]quinolin-7-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-[(3-propan-2-ylphenyl)carbamoyl]quinolin-7-yl]phenyl]cyclohexyl]acetic acid (CID 90655568) is 2-[4-[4-[4-[(3-propan-2-ylphenyl)carbamoyl]quinolin-7-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-[(3-propan-2-ylphenyl)carbamoyl]quinolin-7-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-[(3-propan-2-ylphenyl)carbamoyl]quinolin-7-yl]phenyl]cyclohexyl]acetic acid is CC(C)c1cccc(NC(=O)c2ccnc3cc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)ccc23)c1.
What is the InChIKey of 2-[4-[4-[4-[(3-propan-2-ylphenyl)carbamoyl]quinolin-7-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is IKMARAMDTRCOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O3/c1-21(2)26-4-3-5-28(19-26)35-33(38)30-16-17-34-31-20-27(14-15-29(30)31)25-12-10-24(11-13-25)23-8-6-22(7-9-23)18-32(36)37/h3-5,10-17,19-23H,6-9,18H2,1-2H3,(H,35,38)(H,36,37).
What are the key properties of 2-[4-[4-[4-[(3-propan-2-ylphenyl)carbamoyl]quinolin-7-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[4-[(3-propan-2-ylphenyl)carbamoyl]quinolin-7-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 506.65 g/mol, XLogP of 8.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[(3-propan-2-ylphenyl)carbamoyl]quinolin-7-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 90655568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).