N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide

C29H40N4O3 — CID 58993720

IUPACN-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide
SMILESCc1cnc(C(=O)Nc2ccc(C3(O)CCC(N4CCOCC4)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C29H40N4O3/c1-20-19-30-26(31-20)27(34)32-25-5-4-22(18-24(25)21-6-10-28(2,3)11-7-21)29(35)12-8-23(9-13-29)33-14-16-36-17-15-33/h4-6,18-19,23,35H,7-17H2,1-3H3,(H,30,31)(H,32,34)
InChIKeyABPJXTMFEDZOJL-UHFFFAOYSA-N
MW492.66 g/mol
LogP5.03
Rot. Bonds5

About N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide (PubChem CID 58993720) has the molecular formula C29H40N4O3 and a molecular weight of 492.66 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide
PubChem CID58993720
Molecular FormulaC29H40N4O3
Molecular Weight492.66 g/mol
Exact Mass492.31
IUPAC NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide
SMILESCc1cnc(C(=O)Nc2ccc(C3(O)CCC(N4CCOCC4)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C29H40N4O3/c1-20-19-30-26(31-20)27(34)32-25-5-4-22(18-24(25)21-6-10-28(2,3)11-7-21)29(35)12-8-23(9-13-29)33-14-16-36-17-15-33/h4-6,18-19,23,35H,7-17H2,1-3H3,(H,30,31)(H,32,34)
InChIKeyABPJXTMFEDZOJL-UHFFFAOYSA-N
XLogP5.03
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide (CID 58993720) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide is Cc1cnc(C(=O)Nc2ccc(C3(O)CCC(N4CCOCC4)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The InChIKey is ABPJXTMFEDZOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O3/c1-20-19-30-26(31-20)27(34)32-25-5-4-22(18-24(25)21-6-10-28(2,3)11-7-21)29(35)12-8-23(9-13-29)33-14-16-36-17-15-33/h4-6,18-19,23,35H,7-17H2,1-3H3,(H,30,31)(H,32,34).
What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide has a molecular weight of 492.66 g/mol, XLogP of 5.03, 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-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58993720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).