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

C34H43NO — CID 70595115

IUPAC(1R,4aR,4bR)-N,N-dibenzyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
SMILESCC(C)C1=CC2=CCC3[C@](C)(C(=O)N(Cc4ccccc4)Cc4ccccc4)CCC[C@]3(C)[C@H]2CC1
InChIInChI=1S/C34H43NO/c1-25(2)28-16-18-30-29(22-28)17-19-31-33(30,3)20-11-21-34(31,4)32(36)35(23-26-12-7-5-8-13-26)24-27-14-9-6-10-15-27/h5-10,12-15,17,22,25,30-31H,11,16,18-21,23-24H2,1-4H3/t30-,31?,33+,34+/m0/s1
InChIKeyHYEYCCVFUBIUKI-METHNVCBSA-N
MW481.72 g/mol
LogP8.35
Rot. Bonds6

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

(1R,4aR,4bR)-N,N-dibenzyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide (PubChem CID 70595115) has the molecular formula C34H43NO and a molecular weight of 481.72 g/mol. Its IUPAC name is (1R,4aR,4bR)-N,N-dibenzyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide.

Molecular Properties

Compound Name(1R,4aR,4bR)-N,N-dibenzyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
PubChem CID70595115
Molecular FormulaC34H43NO
Molecular Weight481.72 g/mol
Exact Mass481.33
IUPAC Name(1R,4aR,4bR)-N,N-dibenzyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
SMILESCC(C)C1=CC2=CCC3[C@](C)(C(=O)N(Cc4ccccc4)Cc4ccccc4)CCC[C@]3(C)[C@H]2CC1
InChIInChI=1S/C34H43NO/c1-25(2)28-16-18-30-29(22-28)17-19-31-33(30,3)20-11-21-34(31,4)32(36)35(23-26-12-7-5-8-13-26)24-27-14-9-6-10-15-27/h5-10,12-15,17,22,25,30-31H,11,16,18-21,23-24H2,1-4H3/t30-,31?,33+,34+/m0/s1
InChIKeyHYEYCCVFUBIUKI-METHNVCBSA-N
XLogP8.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.72
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,4bR)-N,N-dibenzyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide?
The IUPAC name of (1R,4aR,4bR)-N,N-dibenzyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide (CID 70595115) is (1R,4aR,4bR)-N,N-dibenzyl-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,4bR)-N,N-dibenzyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide?
The canonical SMILES for (1R,4aR,4bR)-N,N-dibenzyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide is CC(C)C1=CC2=CCC3[C@](C)(C(=O)N(Cc4ccccc4)Cc4ccccc4)CCC[C@]3(C)[C@H]2CC1.
What is the InChIKey of (1R,4aR,4bR)-N,N-dibenzyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide?
The InChIKey is HYEYCCVFUBIUKI-METHNVCBSA-N. The full InChI is InChI=1S/C34H43NO/c1-25(2)28-16-18-30-29(22-28)17-19-31-33(30,3)20-11-21-34(31,4)32(36)35(23-26-12-7-5-8-13-26)24-27-14-9-6-10-15-27/h5-10,12-15,17,22,25,30-31H,11,16,18-21,23-24H2,1-4H3/t30-,31?,33+,34+/m0/s1.
What are the key properties of (1R,4aR,4bR)-N,N-dibenzyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide?
(1R,4aR,4bR)-N,N-dibenzyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide has a molecular weight of 481.72 g/mol, XLogP of 8.35, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,4bR)-N,N-dibenzyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide is sourced from PubChem (CID 70595115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).