N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

C29H37N5O2 — CID 58994981

IUPACN-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
SMILESC#Cc1cnc(C(=O)Nc2ccc(C3(N4CCNCC4)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C29H37N5O2/c1-4-23-20-31-26(32-23)27(35)33-25-6-5-22(19-24(25)21-7-9-28(2,3)10-8-21)29(11-17-36-18-12-29)34-15-13-30-14-16-34/h1,5-7,19-20,30H,8-18H2,2-3H3,(H,31,32)(H,33,35)
InChIKeyYHSXWRIWXJKDRG-UHFFFAOYSA-N
MW487.65 g/mol
LogP4.15
Rot. Bonds5

About N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (PubChem CID 58994981) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
PubChem CID58994981
Molecular FormulaC29H37N5O2
Molecular Weight487.65 g/mol
Exact Mass487.29
IUPAC NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
SMILESC#Cc1cnc(C(=O)Nc2ccc(C3(N4CCNCC4)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C29H37N5O2/c1-4-23-20-31-26(32-23)27(35)33-25-6-5-22(19-24(25)21-7-9-28(2,3)10-8-21)29(11-17-36-18-12-29)34-15-13-30-14-16-34/h1,5-7,19-20,30H,8-18H2,2-3H3,(H,31,32)(H,33,35)
InChIKeyYHSXWRIWXJKDRG-UHFFFAOYSA-N
XLogP4.15
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (CID 58994981) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is C#Cc1cnc(C(=O)Nc2ccc(C3(N4CCNCC4)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The InChIKey is YHSXWRIWXJKDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O2/c1-4-23-20-31-26(32-23)27(35)33-25-6-5-22(19-24(25)21-7-9-28(2,3)10-8-21)29(11-17-36-18-12-29)34-15-13-30-14-16-34/h1,5-7,19-20,30H,8-18H2,2-3H3,(H,31,32)(H,33,35).
What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide has a molecular weight of 487.65 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).