1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]-4-methylpiperidine-4-carboxylic acid

C28H34ClN3O3 — CID 11540527

IUPAC1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ccc3c(C(=O)NCC45CC6CC(CC(C6)C4)C5)c(Cl)ccc3n2)CC1
InChIInChI=1S/C28H34ClN3O3/c1-27(26(34)35)6-8-32(9-7-27)23-5-2-20-22(31-23)4-3-21(29)24(20)25(33)30-16-28-13-17-10-18(14-28)12-19(11-17)15-28/h2-5,17-19H,6-16H2,1H3,(H,30,33)(H,34,35)
InChIKeyYMALLMKPIMZSBX-UHFFFAOYSA-N
MW496.05 g/mol
LogP5.53
Rot. Bonds5

About 1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]-4-methylpiperidine-4-carboxylic acid

1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 11540527) has the molecular formula C28H34ClN3O3 and a molecular weight of 496.05 g/mol. Its IUPAC name is 1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]-4-methylpiperidine-4-carboxylic acid
PubChem CID11540527
Molecular FormulaC28H34ClN3O3
Molecular Weight496.05 g/mol
Exact Mass495.23
IUPAC Name1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ccc3c(C(=O)NCC45CC6CC(CC(C6)C4)C5)c(Cl)ccc3n2)CC1
InChIInChI=1S/C28H34ClN3O3/c1-27(26(34)35)6-8-32(9-7-27)23-5-2-20-22(31-23)4-3-21(29)24(20)25(33)30-16-28-13-17-10-18(14-28)12-19(11-17)15-28/h2-5,17-19H,6-16H2,1H3,(H,30,33)(H,34,35)
InChIKeyYMALLMKPIMZSBX-UHFFFAOYSA-N
XLogP5.53
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.05
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]-4-methylpiperidine-4-carboxylic acid (CID 11540527) is 1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]-4-methylpiperidine-4-carboxylic acid is CC1(C(=O)O)CCN(c2ccc3c(C(=O)NCC45CC6CC(CC(C6)C4)C5)c(Cl)ccc3n2)CC1.
What is the InChIKey of 1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is YMALLMKPIMZSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O3/c1-27(26(34)35)6-8-32(9-7-27)23-5-2-20-22(31-23)4-3-21(29)24(20)25(33)30-16-28-13-17-10-18(14-28)12-19(11-17)15-28/h2-5,17-19H,6-16H2,1H3,(H,30,33)(H,34,35).
What are the key properties of 1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]-4-methylpiperidine-4-carboxylic acid?
1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 496.05 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 11540527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).