(1S,4aR,4bS)-N,N-diethyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide

C24H39NO — CID 123527721

IUPAC(1S,4aR,4bS)-N,N-diethyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
SMILESCCN(CC)C(=O)[C@@]1(C)CCC[C@@]2(C)C1CC=C1C=C(C(C)C)CC[C@H]12
InChIInChI=1S/C24H39NO/c1-7-25(8-2)22(26)24(6)15-9-14-23(5)20-12-10-18(17(3)4)16-19(20)11-13-21(23)24/h11,16-17,20-21H,7-10,12-15H2,1-6H3/t20-,21?,23-,24+/m1/s1
InChIKeyJAHBCOFFONCTHJ-FXXYKOEOSA-N
MW357.58 g/mol
LogP5.99
Rot. Bonds4

About (1S,4aR,4bS)-N,N-diethyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide

(1S,4aR,4bS)-N,N-diethyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide (PubChem CID 123527721) has the molecular formula C24H39NO and a molecular weight of 357.58 g/mol. Its IUPAC name is (1S,4aR,4bS)-N,N-diethyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide.

Molecular Properties

Compound Name(1S,4aR,4bS)-N,N-diethyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
PubChem CID123527721
Molecular FormulaC24H39NO
Molecular Weight357.58 g/mol
Exact Mass357.30
IUPAC Name(1S,4aR,4bS)-N,N-diethyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
SMILESCCN(CC)C(=O)[C@@]1(C)CCC[C@@]2(C)C1CC=C1C=C(C(C)C)CC[C@H]12
InChIInChI=1S/C24H39NO/c1-7-25(8-2)22(26)24(6)15-9-14-23(5)20-12-10-18(17(3)4)16-19(20)11-13-21(23)24/h11,16-17,20-21H,7-10,12-15H2,1-6H3/t20-,21?,23-,24+/m1/s1
InChIKeyJAHBCOFFONCTHJ-FXXYKOEOSA-N
XLogP5.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.58
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,4aR,4bS)-N,N-diethyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide with MolForge

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Related Compounds

N-(2,2,3,3,4,4,4-heptafluorobutyl)-N-methyl-11-[(8S,11S,13S,14S)-13-methyl-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]undecanamide
CID 141558050
(1,4a-Dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl)-morpholin-4-ylmethanone
CID 3627470
(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-ynyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
CID 155809173
(4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydronaphthalen-2-one
CID 10757734
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-N,N-di(propan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 14844513
(1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide
CID 22811394
(1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-N,N-bis(prop-2-enyl)-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide
CID 22811409
N,N-diethyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
CID 24022897
(1S,4aR,4bS)-N-cyclopentyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
CID 53642728
(1S,4aR,4bS)-N-dodecyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
CID 53702889
(1S,4aR,4bS)-N-cycloheptyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
CID 53807606
(1S,4aR,4bS)-N-cyclohexyl-N,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
CID 53875610

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,4bS)-N,N-diethyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide?
The IUPAC name of (1S,4aR,4bS)-N,N-diethyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide (CID 123527721) is (1S,4aR,4bS)-N,N-diethyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide.
What is the SMILES notation for (1S,4aR,4bS)-N,N-diethyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide?
The canonical SMILES for (1S,4aR,4bS)-N,N-diethyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide is CCN(CC)C(=O)[C@@]1(C)CCC[C@@]2(C)C1CC=C1C=C(C(C)C)CC[C@H]12.
What is the InChIKey of (1S,4aR,4bS)-N,N-diethyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide?
The InChIKey is JAHBCOFFONCTHJ-FXXYKOEOSA-N. The full InChI is InChI=1S/C24H39NO/c1-7-25(8-2)22(26)24(6)15-9-14-23(5)20-12-10-18(17(3)4)16-19(20)11-13-21(23)24/h11,16-17,20-21H,7-10,12-15H2,1-6H3/t20-,21?,23-,24+/m1/s1.
What are the key properties of (1S,4aR,4bS)-N,N-diethyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide?
(1S,4aR,4bS)-N,N-diethyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide has a molecular weight of 357.58 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,4bS)-N,N-diethyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide is sourced from PubChem (CID 123527721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).