N-(5-hydroxy-2-adamantyl)-6-[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide

C29H39N5O3 — CID 67468869

IUPACN-(5-hydroxy-2-adamantyl)-6-[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide
SMILESCC1CN(c2ccc(C(C)(C)O)nc2)CCN1c1cccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIInChI=1S/C29H39N5O3/c1-18-17-33(22-7-8-24(30-16-22)28(2,3)36)9-10-34(18)25-6-4-5-23(31-25)27(35)32-26-20-11-19-12-21(26)15-29(37,13-19)14-20/h4-8,16,18-21,26,36-37H,9-15,17H2,1-3H3,(H,32,35)
InChIKeyUNRPWLPNKUXWDT-UHFFFAOYSA-N
MW505.66 g/mol
LogP3.09
Rot. Bonds5

About N-(5-hydroxy-2-adamantyl)-6-[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide

N-(5-hydroxy-2-adamantyl)-6-[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide (PubChem CID 67468869) has the molecular formula C29H39N5O3 and a molecular weight of 505.66 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-6-[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-adamantyl)-6-[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide
PubChem CID67468869
Molecular FormulaC29H39N5O3
Molecular Weight505.66 g/mol
Exact Mass505.31
IUPAC NameN-(5-hydroxy-2-adamantyl)-6-[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide
SMILESCC1CN(c2ccc(C(C)(C)O)nc2)CCN1c1cccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIInChI=1S/C29H39N5O3/c1-18-17-33(22-7-8-24(30-16-22)28(2,3)36)9-10-34(18)25-6-4-5-23(31-25)27(35)32-26-20-11-19-12-21(26)15-29(37,13-19)14-20/h4-8,16,18-21,26,36-37H,9-15,17H2,1-3H3,(H,32,35)
InChIKeyUNRPWLPNKUXWDT-UHFFFAOYSA-N
XLogP3.09
TPSA101.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2-adamantyl)-6-[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-6-[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide (CID 67468869) is N-(5-hydroxy-2-adamantyl)-6-[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-6-[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-6-[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide is CC1CN(c2ccc(C(C)(C)O)nc2)CCN1c1cccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1.
What is the InChIKey of N-(5-hydroxy-2-adamantyl)-6-[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide?
The InChIKey is UNRPWLPNKUXWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O3/c1-18-17-33(22-7-8-24(30-16-22)28(2,3)36)9-10-34(18)25-6-4-5-23(31-25)27(35)32-26-20-11-19-12-21(26)15-29(37,13-19)14-20/h4-8,16,18-21,26,36-37H,9-15,17H2,1-3H3,(H,32,35).
What are the key properties of N-(5-hydroxy-2-adamantyl)-6-[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide?
N-(5-hydroxy-2-adamantyl)-6-[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 505.66 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-2-adamantyl)-6-[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 67468869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).