1,4a-dimethyl-7-(2-methylpropanoyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

C21H29NO2 — CID 11484239

IUPAC1,4a-dimethyl-7-(2-methylpropanoyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESCC(C)C(=O)c1ccc2c(c1)CCC1C(C)(C(N)=O)CCCC21C
InChIInChI=1S/C21H29NO2/c1-13(2)18(23)15-6-8-16-14(12-15)7-9-17-20(16,3)10-5-11-21(17,4)19(22)24/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H2,22,24)
InChIKeyBCXHYFBFMNOTHO-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.02
Rot. Bonds3

About 1,4a-dimethyl-7-(2-methylpropanoyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

1,4a-dimethyl-7-(2-methylpropanoyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (PubChem CID 11484239) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 1,4a-dimethyl-7-(2-methylpropanoyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.

Molecular Properties

Compound Name1,4a-dimethyl-7-(2-methylpropanoyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
PubChem CID11484239
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name1,4a-dimethyl-7-(2-methylpropanoyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESCC(C)C(=O)c1ccc2c(c1)CCC1C(C)(C(N)=O)CCCC21C
InChIInChI=1S/C21H29NO2/c1-13(2)18(23)15-6-8-16-14(12-15)7-9-17-20(16,3)10-5-11-21(17,4)19(22)24/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H2,22,24)
InChIKeyBCXHYFBFMNOTHO-UHFFFAOYSA-N
XLogP4.02
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4a-dimethyl-7-(2-methylpropanoyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The IUPAC name of 1,4a-dimethyl-7-(2-methylpropanoyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (CID 11484239) is 1,4a-dimethyl-7-(2-methylpropanoyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.
What is the SMILES notation for 1,4a-dimethyl-7-(2-methylpropanoyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The canonical SMILES for 1,4a-dimethyl-7-(2-methylpropanoyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is CC(C)C(=O)c1ccc2c(c1)CCC1C(C)(C(N)=O)CCCC21C.
What is the InChIKey of 1,4a-dimethyl-7-(2-methylpropanoyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The InChIKey is BCXHYFBFMNOTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-13(2)18(23)15-6-8-16-14(12-15)7-9-17-20(16,3)10-5-11-21(17,4)19(22)24/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H2,22,24).
What are the key properties of 1,4a-dimethyl-7-(2-methylpropanoyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
1,4a-dimethyl-7-(2-methylpropanoyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide has a molecular weight of 327.47 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4a-dimethyl-7-(2-methylpropanoyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is sourced from PubChem (CID 11484239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).