5-[cyclobutanecarbonyl-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

About 5-[cyclobutanecarbonyl-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

5-[cyclobutanecarbonyl-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 4171831) has the molecular formula C30H41IN2O5 and a molecular weight of 636.57 g/mol. Its IUPAC name is 5-[cyclobutanecarbonyl-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

Compound Name	5-[cyclobutanecarbonyl-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
PubChem CID	4171831
Molecular Formula	C30H41IN2O5
Molecular Weight	636.57 g/mol
Exact Mass	636.21
IUPAC Name	5-[cyclobutanecarbonyl-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
SMILES	CC1(C)C2CCC(CN(C(=O)C3CCC3)C3CC(C(=O)NCCO)=CC(Oc4ccccc4I)C3O)C1C2
InChI	InChI=1S/C30H41IN2O5/c1-30(2)21-11-10-19(22(30)16-21)17-33(29(37)18-6-5-7-18)24-14-20(28(36)32-12-13-34)15-26(27(24)35)38-25-9-4-3-8-23(25)31/h3-4,8-9,15,18-19,21-22,24,26-27,34-35H,5-7,10-14,16-17H2,1-2H3,(H,32,36)
InChIKey	NDZYPUFDAOSDTI-UHFFFAOYSA-N
XLogP	3.91
TPSA	99.10 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.57
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[cyclobutanecarbonyl-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The IUPAC name of 5-[cyclobutanecarbonyl-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 4171831) is 5-[cyclobutanecarbonyl-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

What is the SMILES notation for 5-[cyclobutanecarbonyl-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The canonical SMILES for 5-[cyclobutanecarbonyl-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is CC1(C)C2CCC(CN(C(=O)C3CCC3)C3CC(C(=O)NCCO)=CC(Oc4ccccc4I)C3O)C1C2.

What is the InChIKey of 5-[cyclobutanecarbonyl-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The InChIKey is NDZYPUFDAOSDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41IN2O5/c1-30(2)21-11-10-19(22(30)16-21)17-33(29(37)18-6-5-7-18)24-14-20(28(36)32-12-13-34)15-26(27(24)35)38-25-9-4-3-8-23(25)31/h3-4,8-9,15,18-19,21-22,24,26-27,34-35H,5-7,10-14,16-17H2,1-2H3,(H,32,36).

What are the key properties of 5-[cyclobutanecarbonyl-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

5-[cyclobutanecarbonyl-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 636.57 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[cyclobutanecarbonyl-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 4171831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).