1-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-2-pyridinyl]-4-hydroxypiperidine-4-carboxylic acid

C29H34ClN3O4 — CID 11548178

IUPAC1-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-2-pyridinyl]-4-hydroxypiperidine-4-carboxylic acid
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(-c2cccnc2N2CCC(O)(C(=O)O)CC2)ccc1Cl
InChIInChI=1S/C29H34ClN3O4/c30-24-4-3-21(22-2-1-7-31-25(22)33-8-5-29(37,6-9-33)27(35)36)13-23(24)26(34)32-17-28-14-18-10-19(15-28)12-20(11-18)16-28/h1-4,7,13,18-20,37H,5-6,8-12,14-17H2,(H,32,34)(H,35,36)
InChIKeyOMFROSLFIVDWDZ-UHFFFAOYSA-N
MW524.06 g/mol
LogP4.76
Rot. Bonds6

About 1-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-2-pyridinyl]-4-hydroxypiperidine-4-carboxylic acid

1-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-2-pyridinyl]-4-hydroxypiperidine-4-carboxylic acid (PubChem CID 11548178) has the molecular formula C29H34ClN3O4 and a molecular weight of 524.06 g/mol. Its IUPAC name is 1-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-2-pyridinyl]-4-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-2-pyridinyl]-4-hydroxypiperidine-4-carboxylic acid
PubChem CID11548178
Molecular FormulaC29H34ClN3O4
Molecular Weight524.06 g/mol
Exact Mass523.22
IUPAC Name1-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-2-pyridinyl]-4-hydroxypiperidine-4-carboxylic acid
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(-c2cccnc2N2CCC(O)(C(=O)O)CC2)ccc1Cl
InChIInChI=1S/C29H34ClN3O4/c30-24-4-3-21(22-2-1-7-31-25(22)33-8-5-29(37,6-9-33)27(35)36)13-23(24)26(34)32-17-28-14-18-10-19(15-28)12-20(11-18)16-28/h1-4,7,13,18-20,37H,5-6,8-12,14-17H2,(H,32,34)(H,35,36)
InChIKeyOMFROSLFIVDWDZ-UHFFFAOYSA-N
XLogP4.76
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.06
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-2-pyridinyl]-4-hydroxypiperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-2-pyridinyl]-4-hydroxypiperidine-4-carboxylic acid (CID 11548178) is 1-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-2-pyridinyl]-4-hydroxypiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-2-pyridinyl]-4-hydroxypiperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-2-pyridinyl]-4-hydroxypiperidine-4-carboxylic acid is O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(-c2cccnc2N2CCC(O)(C(=O)O)CC2)ccc1Cl.
What is the InChIKey of 1-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-2-pyridinyl]-4-hydroxypiperidine-4-carboxylic acid?
The InChIKey is OMFROSLFIVDWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O4/c30-24-4-3-21(22-2-1-7-31-25(22)33-8-5-29(37,6-9-33)27(35)36)13-23(24)26(34)32-17-28-14-18-10-19(15-28)12-20(11-18)16-28/h1-4,7,13,18-20,37H,5-6,8-12,14-17H2,(H,32,34)(H,35,36).
What are the key properties of 1-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-2-pyridinyl]-4-hydroxypiperidine-4-carboxylic acid?
1-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-2-pyridinyl]-4-hydroxypiperidine-4-carboxylic acid has a molecular weight of 524.06 g/mol, XLogP of 4.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-2-pyridinyl]-4-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 11548178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).