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

C28H34N4O4 — CID 67466335

IUPAC4-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoic acid
SMILESC[C@@H]1CN(c2ccc(C(=O)O)cc2)CCN1c1cccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIInChI=1S/C28H34N4O4/c1-17-16-31(22-7-5-19(6-8-22)27(34)35)9-10-32(17)24-4-2-3-23(29-24)26(33)30-25-20-11-18-12-21(25)15-28(36,13-18)14-20/h2-8,17-18,20-21,25,36H,9-16H2,1H3,(H,30,33)(H,34,35)/t17-,18?,20?,21?,25?,28?/m1/s1
InChIKeyYGTKCTWJNKQRPX-KQVVASPPSA-N
MW490.60 g/mol
LogP3.16
Rot. Bonds5

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

4-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoic acid (PubChem CID 67466335) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is 4-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoic acid
PubChem CID67466335
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Name4-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoic acid
SMILESC[C@@H]1CN(c2ccc(C(=O)O)cc2)CCN1c1cccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIInChI=1S/C28H34N4O4/c1-17-16-31(22-7-5-19(6-8-22)27(34)35)9-10-32(17)24-4-2-3-23(29-24)26(33)30-25-20-11-18-12-21(25)15-28(36,13-18)14-20/h2-8,17-18,20-21,25,36H,9-16H2,1H3,(H,30,33)(H,34,35)/t17-,18?,20?,21?,25?,28?/m1/s1
InChIKeyYGTKCTWJNKQRPX-KQVVASPPSA-N
XLogP3.16
TPSA106.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoic acid?
The IUPAC name of 4-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoic acid (CID 67466335) is 4-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoic acid is C[C@@H]1CN(c2ccc(C(=O)O)cc2)CCN1c1cccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1.
What is the InChIKey of 4-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoic acid?
The InChIKey is YGTKCTWJNKQRPX-KQVVASPPSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-17-16-31(22-7-5-19(6-8-22)27(34)35)9-10-32(17)24-4-2-3-23(29-24)26(33)30-25-20-11-18-12-21(25)15-28(36,13-18)14-20/h2-8,17-18,20-21,25,36H,9-16H2,1H3,(H,30,33)(H,34,35)/t17-,18?,20?,21?,25?,28?/m1/s1.
What are the key properties of 4-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoic acid?
4-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoic acid has a molecular weight of 490.60 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoic acid is sourced from PubChem (CID 67466335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).