N-[4-[2-(1-adamantyl)ethynyl]phenyl]-4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]benzamide

C36H40N4O — CID 118714449

IUPACN-[4-[2-(1-adamantyl)ethynyl]phenyl]-4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]benzamide
SMILESO=C(Nc1ccc(C#CC23CC4CC(CC(C4)C2)C3)cc1)c1ccc(CN2CCN(Cc3cccnc3)CC2)cc1
InChIInChI=1S/C36H40N4O/c41-35(33-7-3-28(4-8-33)25-39-14-16-40(17-15-39)26-29-2-1-13-37-24-29)38-34-9-5-27(6-10-34)11-12-36-21-30-18-31(22-36)20-32(19-30)23-36/h1-10,13,24,30-32H,14-23,25-26H2,(H,38,41)
InChIKeyTWWJWKGWDGOUJI-UHFFFAOYSA-N
MW544.74 g/mol
LogP6.22
Rot. Bonds6

About N-[4-[2-(1-adamantyl)ethynyl]phenyl]-4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]benzamide

N-[4-[2-(1-adamantyl)ethynyl]phenyl]-4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]benzamide (PubChem CID 118714449) has the molecular formula C36H40N4O and a molecular weight of 544.74 g/mol. Its IUPAC name is N-[4-[2-(1-adamantyl)ethynyl]phenyl]-4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[4-[2-(1-adamantyl)ethynyl]phenyl]-4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]benzamide
PubChem CID118714449
Molecular FormulaC36H40N4O
Molecular Weight544.74 g/mol
Exact Mass544.32
IUPAC NameN-[4-[2-(1-adamantyl)ethynyl]phenyl]-4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]benzamide
SMILESO=C(Nc1ccc(C#CC23CC4CC(CC(C4)C2)C3)cc1)c1ccc(CN2CCN(Cc3cccnc3)CC2)cc1
InChIInChI=1S/C36H40N4O/c41-35(33-7-3-28(4-8-33)25-39-14-16-40(17-15-39)26-29-2-1-13-37-24-29)38-34-9-5-27(6-10-34)11-12-36-21-30-18-31(22-36)20-32(19-30)23-36/h1-10,13,24,30-32H,14-23,25-26H2,(H,38,41)
InChIKeyTWWJWKGWDGOUJI-UHFFFAOYSA-N
XLogP6.22
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1-adamantyl)ethynyl]phenyl]-4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]benzamide?
The IUPAC name of N-[4-[2-(1-adamantyl)ethynyl]phenyl]-4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]benzamide (CID 118714449) is N-[4-[2-(1-adamantyl)ethynyl]phenyl]-4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]benzamide.
What is the SMILES notation for N-[4-[2-(1-adamantyl)ethynyl]phenyl]-4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]benzamide?
The canonical SMILES for N-[4-[2-(1-adamantyl)ethynyl]phenyl]-4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]benzamide is O=C(Nc1ccc(C#CC23CC4CC(CC(C4)C2)C3)cc1)c1ccc(CN2CCN(Cc3cccnc3)CC2)cc1.
What is the InChIKey of N-[4-[2-(1-adamantyl)ethynyl]phenyl]-4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]benzamide?
The InChIKey is TWWJWKGWDGOUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O/c41-35(33-7-3-28(4-8-33)25-39-14-16-40(17-15-39)26-29-2-1-13-37-24-29)38-34-9-5-27(6-10-34)11-12-36-21-30-18-31(22-36)20-32(19-30)23-36/h1-10,13,24,30-32H,14-23,25-26H2,(H,38,41).
What are the key properties of N-[4-[2-(1-adamantyl)ethynyl]phenyl]-4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]benzamide?
N-[4-[2-(1-adamantyl)ethynyl]phenyl]-4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]benzamide has a molecular weight of 544.74 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1-adamantyl)ethynyl]phenyl]-4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 118714449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).