6-[(2R)-4-(3-carbamoyl-4-methoxyphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide

C29H37N5O4 — CID 54591369

IUPAC6-[(2R)-4-(3-carbamoyl-4-methoxyphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
SMILESCOc1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)[C@H](C)C2)cc1C(N)=O
InChIInChI=1S/C29H37N5O4/c1-17-16-33(21-6-7-24(38-2)22(12-21)27(30)35)8-9-34(17)25-5-3-4-23(31-25)28(36)32-26-19-10-18-11-20(26)15-29(37,13-18)14-19/h3-7,12,17-20,26,37H,8-11,13-16H2,1-2H3,(H2,30,35)(H,32,36)/t17-,18?,19?,20?,26?,29?/m1/s1
InChIKeyWKFJNQLHISMGMV-QYJBHAJHSA-N
MW519.65 g/mol
LogP2.57
Rot. Bonds6

About 6-[(2R)-4-(3-carbamoyl-4-methoxyphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide

6-[(2R)-4-(3-carbamoyl-4-methoxyphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide (PubChem CID 54591369) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is 6-[(2R)-4-(3-carbamoyl-4-methoxyphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[(2R)-4-(3-carbamoyl-4-methoxyphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
PubChem CID54591369
Molecular FormulaC29H37N5O4
Molecular Weight519.65 g/mol
Exact Mass519.28
IUPAC Name6-[(2R)-4-(3-carbamoyl-4-methoxyphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
SMILESCOc1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)[C@H](C)C2)cc1C(N)=O
InChIInChI=1S/C29H37N5O4/c1-17-16-33(21-6-7-24(38-2)22(12-21)27(30)35)8-9-34(17)25-5-3-4-23(31-25)28(36)32-26-19-10-18-11-20(26)15-29(37,13-18)14-19/h3-7,12,17-20,26,37H,8-11,13-16H2,1-2H3,(H2,30,35)(H,32,36)/t17-,18?,19?,20?,26?,29?/m1/s1
InChIKeyWKFJNQLHISMGMV-QYJBHAJHSA-N
XLogP2.57
TPSA121.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 52.57
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 6-[(2R)-4-(3-carbamoyl-4-methoxyphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide?
The IUPAC name of 6-[(2R)-4-(3-carbamoyl-4-methoxyphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide (CID 54591369) is 6-[(2R)-4-(3-carbamoyl-4-methoxyphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide.
What is the SMILES notation for 6-[(2R)-4-(3-carbamoyl-4-methoxyphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide?
The canonical SMILES for 6-[(2R)-4-(3-carbamoyl-4-methoxyphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide is COc1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)[C@H](C)C2)cc1C(N)=O.
What is the InChIKey of 6-[(2R)-4-(3-carbamoyl-4-methoxyphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide?
The InChIKey is WKFJNQLHISMGMV-QYJBHAJHSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-17-16-33(21-6-7-24(38-2)22(12-21)27(30)35)8-9-34(17)25-5-3-4-23(31-25)28(36)32-26-19-10-18-11-20(26)15-29(37,13-18)14-19/h3-7,12,17-20,26,37H,8-11,13-16H2,1-2H3,(H2,30,35)(H,32,36)/t17-,18?,19?,20?,26?,29?/m1/s1.
What are the key properties of 6-[(2R)-4-(3-carbamoyl-4-methoxyphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide?
6-[(2R)-4-(3-carbamoyl-4-methoxyphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide has a molecular weight of 519.65 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-4-(3-carbamoyl-4-methoxyphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide is sourced from PubChem (CID 54591369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).