4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide;2-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide;2-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide;2-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide

4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide;2-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide (PubChem CID 158804829) has the molecular formula C80H92N8O9 and a molecular weight of 1309.66 g/mol. Its IUPAC name is 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide;2-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide.

Molecular Properties

Compound Name	4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide;2-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide
PubChem CID	158804829
Molecular Formula	C80H92N8O9
Molecular Weight	1309.66 g/mol
Exact Mass	1308.70
IUPAC Name	4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide;2-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide
SMILES	C#Cc1cnc(C(=O)Cc2ccc(C3(C(=O)N(C)C)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(C(=O)N(C)C)CCOCC3)cc2C2=CCCCC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(O)CCOCC3)cc2C2=CCCCC2)[nH]1
InChI	InChI=1S/C29H35N3O3.C27H31N3O3.C24H26N2O3/c1-6-23-19-30-26(31-23)25(33)17-21-7-8-22(18-24(21)20-9-11-28(2,3)12-10-20)29(27(34)32(4)5)13-15-35-16-14-29;1-4-22-18-28-25(29-22)24(31)16-20-10-11-21(17-23(20)19-8-6-5-7-9-19)27(26(32)30(2)3)12-14-33-15-13-27;1-2-20-16-25-23(26-20)22(27)14-18-8-9-19(24(28)10-12-29-13-11-24)15-21(18)17-6-4-3-5-7-17/h1,7-9,18-19H,10-17H2,2-5H3,(H,30,31);1,8,10-11,17-18H,5-7,9,12-16H2,2-3H3,(H,28,29);1,6,8-9,15-16,28H,3-5,7,10-14H2,(H,25,26)
InChIKey	ITYDFYITODGEDU-UHFFFAOYSA-N
XLogP	12.23
TPSA	225.79 Å²
H-Bond Donors	4
H-Bond Acceptors	12
Rotatable Bonds	17
Heavy Atoms	97
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1309.66
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Analyze 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide;2-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide;2-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide?

The IUPAC name of 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide;2-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide (CID 158804829) is 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide;2-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide.

What is the SMILES notation for 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide;2-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide?

The canonical SMILES for 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide;2-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide is C#Cc1cnc(C(=O)Cc2ccc(C3(C(=O)N(C)C)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(C(=O)N(C)C)CCOCC3)cc2C2=CCCCC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(O)CCOCC3)cc2C2=CCCCC2)[nH]1.

What is the InChIKey of 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide;2-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide?

The InChIKey is ITYDFYITODGEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3.C27H31N3O3.C24H26N2O3/c1-6-23-19-30-26(31-23)25(33)17-21-7-8-22(18-24(21)20-9-11-28(2,3)12-10-20)29(27(34)32(4)5)13-15-35-16-14-29;1-4-22-18-28-25(29-22)24(31)16-20-10-11-21(17-23(20)19-8-6-5-7-9-19)27(26(32)30(2)3)12-14-33-15-13-27;1-2-20-16-25-23(26-20)22(27)14-18-8-9-19(24(28)10-12-29-13-11-24)15-21(18)17-6-4-3-5-7-17/h1,7-9,18-19H,10-17H2,2-5H3,(H,30,31);1,8,10-11,17-18H,5-7,9,12-16H2,2-3H3,(H,28,29);1,6,8-9,15-16,28H,3-5,7,10-14H2,(H,25,26).

What are the key properties of 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide;2-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide?

Where does this data come from?

All data for 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide;2-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide is sourced from PubChem (CID 158804829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).