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

C29H36N4O5 — CID 54591368

IUPAC5-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]-2-methoxybenzoic acid
SMILESCOc1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)[C@H](C)C2)cc1C(=O)O
InChIInChI=1S/C29H36N4O5/c1-17-16-32(21-6-7-24(38-2)22(12-21)28(35)36)8-9-33(17)25-5-3-4-23(30-25)27(34)31-26-19-10-18-11-20(26)15-29(37,13-18)14-19/h3-7,12,17-20,26,37H,8-11,13-16H2,1-2H3,(H,31,34)(H,35,36)/t17-,18?,19?,20?,26?,29?/m1/s1
InChIKeyPCMCHJJIMBKXQC-QYJBHAJHSA-N
MW520.63 g/mol
LogP3.17
Rot. Bonds6

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

5-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]-2-methoxybenzoic acid (PubChem CID 54591368) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is 5-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]-2-methoxybenzoic acid
PubChem CID54591368
Molecular FormulaC29H36N4O5
Molecular Weight520.63 g/mol
Exact Mass520.27
IUPAC Name5-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]-2-methoxybenzoic acid
SMILESCOc1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)[C@H](C)C2)cc1C(=O)O
InChIInChI=1S/C29H36N4O5/c1-17-16-32(21-6-7-24(38-2)22(12-21)28(35)36)8-9-33(17)25-5-3-4-23(30-25)27(34)31-26-19-10-18-11-20(26)15-29(37,13-18)14-19/h3-7,12,17-20,26,37H,8-11,13-16H2,1-2H3,(H,31,34)(H,35,36)/t17-,18?,19?,20?,26?,29?/m1/s1
InChIKeyPCMCHJJIMBKXQC-QYJBHAJHSA-N
XLogP3.17
TPSA115.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]-2-methoxybenzoic acid?
The IUPAC name of 5-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]-2-methoxybenzoic acid (CID 54591368) is 5-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]-2-methoxybenzoic acid is COc1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)[C@H](C)C2)cc1C(=O)O.
What is the InChIKey of 5-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]-2-methoxybenzoic acid?
The InChIKey is PCMCHJJIMBKXQC-QYJBHAJHSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-17-16-32(21-6-7-24(38-2)22(12-21)28(35)36)8-9-33(17)25-5-3-4-23(30-25)27(34)31-26-19-10-18-11-20(26)15-29(37,13-18)14-19/h3-7,12,17-20,26,37H,8-11,13-16H2,1-2H3,(H,31,34)(H,35,36)/t17-,18?,19?,20?,26?,29?/m1/s1.
What are the key properties of 5-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]-2-methoxybenzoic acid?
5-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]-2-methoxybenzoic acid has a molecular weight of 520.63 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 54591368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).