(3R)-1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]piperidine-3-carboxylic acid

C27H32ClN3O3 — CID 11698695

IUPAC(3R)-1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]piperidine-3-carboxylic acid
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1c(Cl)ccc2nc(N3CCC[C@@H](C(=O)O)C3)ccc12
InChIInChI=1S/C27H32ClN3O3/c28-21-4-5-22-20(3-6-23(30-22)31-7-1-2-19(14-31)26(33)34)24(21)25(32)29-15-27-11-16-8-17(12-27)10-18(9-16)13-27/h3-6,16-19H,1-2,7-15H2,(H,29,32)(H,33,34)/t16?,17?,18?,19-,27?/m1/s1
InChIKeyHWPQKJVPHYACTA-FBAAUGBDSA-N
MW482.02 g/mol
LogP5.14
Rot. Bonds5

About (3R)-1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]piperidine-3-carboxylic acid

(3R)-1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]piperidine-3-carboxylic acid (PubChem CID 11698695) has the molecular formula C27H32ClN3O3 and a molecular weight of 482.02 g/mol. Its IUPAC name is (3R)-1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]piperidine-3-carboxylic acid
PubChem CID11698695
Molecular FormulaC27H32ClN3O3
Molecular Weight482.02 g/mol
Exact Mass481.21
IUPAC Name(3R)-1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]piperidine-3-carboxylic acid
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1c(Cl)ccc2nc(N3CCC[C@@H](C(=O)O)C3)ccc12
InChIInChI=1S/C27H32ClN3O3/c28-21-4-5-22-20(3-6-23(30-22)31-7-1-2-19(14-31)26(33)34)24(21)25(32)29-15-27-11-16-8-17(12-27)10-18(9-16)13-27/h3-6,16-19H,1-2,7-15H2,(H,29,32)(H,33,34)/t16?,17?,18?,19-,27?/m1/s1
InChIKeyHWPQKJVPHYACTA-FBAAUGBDSA-N
XLogP5.14
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.02
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]piperidine-3-carboxylic acid (CID 11698695) is (3R)-1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]piperidine-3-carboxylic acid is O=C(NCC12CC3CC(CC(C3)C1)C2)c1c(Cl)ccc2nc(N3CCC[C@@H](C(=O)O)C3)ccc12.
What is the InChIKey of (3R)-1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]piperidine-3-carboxylic acid?
The InChIKey is HWPQKJVPHYACTA-FBAAUGBDSA-N. The full InChI is InChI=1S/C27H32ClN3O3/c28-21-4-5-22-20(3-6-23(30-22)31-7-1-2-19(14-31)26(33)34)24(21)25(32)29-15-27-11-16-8-17(12-27)10-18(9-16)13-27/h3-6,16-19H,1-2,7-15H2,(H,29,32)(H,33,34)/t16?,17?,18?,19-,27?/m1/s1.
What are the key properties of (3R)-1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]piperidine-3-carboxylic acid?
(3R)-1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]piperidine-3-carboxylic acid has a molecular weight of 482.02 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 11698695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).