N-[4-(4-carbamoyloxan-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide

C25H29N5O3 — CID 24874730

IUPACN-[4-(4-carbamoyloxan-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3(C(N)=O)CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C25H29N5O3/c1-24(2)7-5-16(6-8-24)19-13-17(25(23(27)32)9-11-33-12-10-25)3-4-20(19)30-22(31)21-28-15-18(14-26)29-21/h3-5,13,15H,6-12H2,1-2H3,(H2,27,32)(H,28,29)(H,30,31)
InChIKeyMYSVDGWDGUVAKM-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.66
Rot. Bonds5

About N-[4-(4-carbamoyloxan-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide

N-[4-(4-carbamoyloxan-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide (PubChem CID 24874730) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[4-(4-carbamoyloxan-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-carbamoyloxan-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide
PubChem CID24874730
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC NameN-[4-(4-carbamoyloxan-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3(C(N)=O)CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C25H29N5O3/c1-24(2)7-5-16(6-8-24)19-13-17(25(23(27)32)9-11-33-12-10-25)3-4-20(19)30-22(31)21-28-15-18(14-26)29-21/h3-5,13,15H,6-12H2,1-2H3,(H2,27,32)(H,28,29)(H,30,31)
InChIKeyMYSVDGWDGUVAKM-UHFFFAOYSA-N
XLogP3.66
TPSA133.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-carbamoyloxan-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide?
The IUPAC name of N-[4-(4-carbamoyloxan-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide (CID 24874730) is N-[4-(4-carbamoyloxan-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[4-(4-carbamoyloxan-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[4-(4-carbamoyloxan-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(C3(C(N)=O)CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of N-[4-(4-carbamoyloxan-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide?
The InChIKey is MYSVDGWDGUVAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-24(2)7-5-16(6-8-24)19-13-17(25(23(27)32)9-11-33-12-10-25)3-4-20(19)30-22(31)21-28-15-18(14-26)29-21/h3-5,13,15H,6-12H2,1-2H3,(H2,27,32)(H,28,29)(H,30,31).
What are the key properties of N-[4-(4-carbamoyloxan-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide?
N-[4-(4-carbamoyloxan-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-carbamoyloxan-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24874730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).