6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonitrile

C22H29NO — CID 500009

IUPAC6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonitrile
SMILESCC(=O)c1cc2c(cc1C(C)C)CCC1C(C)(C#N)CCCC21C
InChIInChI=1S/C22H29NO/c1-14(2)17-11-16-7-8-20-21(4,13-23)9-6-10-22(20,5)19(16)12-18(17)15(3)24/h11-12,14,20H,6-10H2,1-5H3
InChIKeyRPSVTEGZYQRWAE-UHFFFAOYSA-N
MW323.48 g/mol
LogP5.55
Rot. Bonds2

About 6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonitrile

6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonitrile (PubChem CID 500009) has the molecular formula C22H29NO and a molecular weight of 323.48 g/mol. Its IUPAC name is 6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonitrile.

Molecular Properties

Compound Name6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonitrile
PubChem CID500009
Molecular FormulaC22H29NO
Molecular Weight323.48 g/mol
Exact Mass323.22
IUPAC Name6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonitrile
SMILESCC(=O)c1cc2c(cc1C(C)C)CCC1C(C)(C#N)CCCC21C
InChIInChI=1S/C22H29NO/c1-14(2)17-11-16-7-8-20-21(4,13-23)9-6-10-22(20,5)19(16)12-18(17)15(3)24/h11-12,14,20H,6-10H2,1-5H3
InChIKeyRPSVTEGZYQRWAE-UHFFFAOYSA-N
XLogP5.55
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.48
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonitrile with MolForge

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Related Compounds

1-(6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)propan-1-one
CID 171579204
4b,8-dimethyl-2-propan-2-yl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthrene-3-carboxylic acid
CID 162545241
(4aS)-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 175303787
4-[8-(acetyloxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxobutanoic acid
CID 71234584
(1S,4aR,10aS)-6,7-diacetyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbonitrile
CID 131880506
(1R,4aS)-6-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 141365677
methyl (1R,4aS)-6-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 163520336
sodium;(4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate;pentahydrate
CID 24892838
(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-6-sulfo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 3070413
1-(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)ethanone;1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1,6-dicarbonyl chloride;4-(4-aminophenoxy)aniline;methane;N-methyl-4-[4-(methylamino)phenoxy]aniline
CID 158593929
(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-6-[(E)-C-propan-2-yl-N-prop-2-enoxycarbonimidoyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 141365649
methyl (1R,4aS,10aR)-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 11825655

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonitrile?
The IUPAC name of 6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonitrile (CID 500009) is 6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonitrile.
What is the SMILES notation for 6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonitrile?
The canonical SMILES for 6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonitrile is CC(=O)c1cc2c(cc1C(C)C)CCC1C(C)(C#N)CCCC21C.
What is the InChIKey of 6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonitrile?
The InChIKey is RPSVTEGZYQRWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO/c1-14(2)17-11-16-7-8-20-21(4,13-23)9-6-10-22(20,5)19(16)12-18(17)15(3)24/h11-12,14,20H,6-10H2,1-5H3.
What are the key properties of 6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonitrile?
6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonitrile has a molecular weight of 323.48 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonitrile is sourced from PubChem (CID 500009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).