6-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid

C27H33N5O4 — CID 67468478

IUPAC6-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
SMILESC[C@@H]1CN(c2ccc(C(=O)O)cn2)CCN1c1cccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIInChI=1S/C27H33N5O4/c1-16-15-31(22-6-5-18(14-28-22)26(34)35)7-8-32(16)23-4-2-3-21(29-23)25(33)30-24-19-9-17-10-20(24)13-27(36,11-17)12-19/h2-6,14,16-17,19-20,24,36H,7-13,15H2,1H3,(H,30,33)(H,34,35)/t16-,17?,19?,20?,24?,27?/m1/s1
InChIKeyNPYKGYKWNMCISH-RNELBWSISA-N
MW491.59 g/mol
LogP2.56
Rot. Bonds5

About 6-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid

6-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 67468478) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is 6-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID67468478
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Name6-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
SMILESC[C@@H]1CN(c2ccc(C(=O)O)cn2)CCN1c1cccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIInChI=1S/C27H33N5O4/c1-16-15-31(22-6-5-18(14-28-22)26(34)35)7-8-32(16)23-4-2-3-21(29-23)25(33)30-24-19-9-17-10-20(24)13-27(36,11-17)12-19/h2-6,14,16-17,19-20,24,36H,7-13,15H2,1H3,(H,30,33)(H,34,35)/t16-,17?,19?,20?,24?,27?/m1/s1
InChIKeyNPYKGYKWNMCISH-RNELBWSISA-N
XLogP2.56
TPSA118.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid (CID 67468478) is 6-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid is C[C@@H]1CN(c2ccc(C(=O)O)cn2)CCN1c1cccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1.
What is the InChIKey of 6-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is NPYKGYKWNMCISH-RNELBWSISA-N. The full InChI is InChI=1S/C27H33N5O4/c1-16-15-31(22-6-5-18(14-28-22)26(34)35)7-8-32(16)23-4-2-3-21(29-23)25(33)30-24-19-9-17-10-20(24)13-27(36,11-17)12-19/h2-6,14,16-17,19-20,24,36H,7-13,15H2,1H3,(H,30,33)(H,34,35)/t16-,17?,19?,20?,24?,27?/m1/s1.
What are the key properties of 6-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?
6-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 491.59 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 67468478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).