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

C24H39NO — CID 57345064

IUPAC(1R,4aR)-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)C3CCC(C(C)C)=CC3=CCC21
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-ONFJWFQXSA-N
MW357.58 g/mol
LogP5.99
Rot. Bonds4

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

(1R,4aR)-N,N-diethyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide (PubChem CID 57345064) has the molecular formula C24H39NO and a molecular weight of 357.58 g/mol. Its IUPAC name is (1R,4aR)-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(1R,4aR)-N,N-diethyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
PubChem CID57345064
Molecular FormulaC24H39NO
Molecular Weight357.58 g/mol
Exact Mass357.30
IUPAC Name(1R,4aR)-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)C3CCC(C(C)C)=CC3=CCC21
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-ONFJWFQXSA-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

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR)-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 (1R,4aR)-N,N-diethyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide (CID 57345064) is (1R,4aR)-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 (1R,4aR)-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 (1R,4aR)-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)C3CCC(C(C)C)=CC3=CCC21.
What is the InChIKey of (1R,4aR)-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-ONFJWFQXSA-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 (1R,4aR)-N,N-diethyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide?
(1R,4aR)-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 (1R,4aR)-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 57345064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).