2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid

C31H39N5O4 — CID 58994947

IUPAC2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid
SMILESC#Cc1cnc(C(=O)Nc2ccc(C3(N4CCN(CC(=O)O)CC4)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C31H39N5O4/c1-4-24-20-32-28(33-24)29(39)34-26-6-5-23(19-25(26)22-7-9-30(2,3)10-8-22)31(11-17-40-18-12-31)36-15-13-35(14-16-36)21-27(37)38/h1,5-7,19-20H,8-18,21H2,2-3H3,(H,32,33)(H,34,39)(H,37,38)
InChIKeyHPXXIBHODVGHHI-UHFFFAOYSA-N
MW545.68 g/mol
LogP3.94
Rot. Bonds7

About 2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid

2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid (PubChem CID 58994947) has the molecular formula C31H39N5O4 and a molecular weight of 545.68 g/mol. Its IUPAC name is 2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid
PubChem CID58994947
Molecular FormulaC31H39N5O4
Molecular Weight545.68 g/mol
Exact Mass545.30
IUPAC Name2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid
SMILESC#Cc1cnc(C(=O)Nc2ccc(C3(N4CCN(CC(=O)O)CC4)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C31H39N5O4/c1-4-24-20-32-28(33-24)29(39)34-26-6-5-23(19-25(26)22-7-9-30(2,3)10-8-22)31(11-17-40-18-12-31)36-15-13-35(14-16-36)21-27(37)38/h1,5-7,19-20H,8-18,21H2,2-3H3,(H,32,33)(H,34,39)(H,37,38)
InChIKeyHPXXIBHODVGHHI-UHFFFAOYSA-N
XLogP3.94
TPSA110.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid (CID 58994947) is 2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid is C#Cc1cnc(C(=O)Nc2ccc(C3(N4CCN(CC(=O)O)CC4)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of 2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid?
The InChIKey is HPXXIBHODVGHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O4/c1-4-24-20-32-28(33-24)29(39)34-26-6-5-23(19-25(26)22-7-9-30(2,3)10-8-22)31(11-17-40-18-12-31)36-15-13-35(14-16-36)21-27(37)38/h1,5-7,19-20H,8-18,21H2,2-3H3,(H,32,33)(H,34,39)(H,37,38).
What are the key properties of 2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid?
2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid has a molecular weight of 545.68 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 58994947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).