methyl (1R,4aS,10aR)-1,4a-dimethyl-7-(naphthalen-1-ylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

C28H31NO2 — CID 71579663

IUPACmethyl (1R,4aS,10aR)-1,4a-dimethyl-7-(naphthalen-1-ylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(Nc4cccc5ccccc45)cc3CC[C@@H]12
InChIInChI=1S/C28H31NO2/c1-27-16-7-17-28(2,26(30)31-3)25(27)15-12-20-18-21(13-14-23(20)27)29-24-11-6-9-19-8-4-5-10-22(19)24/h4-6,8-11,13-14,18,25,29H,7,12,15-17H2,1-3H3/t25-,27-,28-/m1/s1
InChIKeyYZJYBRNUBUGXCU-BIYCFNCWSA-N
MW413.56 g/mol
LogP6.77
Rot. Bonds3

About methyl (1R,4aS,10aR)-1,4a-dimethyl-7-(naphthalen-1-ylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

methyl (1R,4aS,10aR)-1,4a-dimethyl-7-(naphthalen-1-ylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 71579663) has the molecular formula C28H31NO2 and a molecular weight of 413.56 g/mol. Its IUPAC name is methyl (1R,4aS,10aR)-1,4a-dimethyl-7-(naphthalen-1-ylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,10aR)-1,4a-dimethyl-7-(naphthalen-1-ylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID71579663
Molecular FormulaC28H31NO2
Molecular Weight413.56 g/mol
Exact Mass413.24
IUPAC Namemethyl (1R,4aS,10aR)-1,4a-dimethyl-7-(naphthalen-1-ylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(Nc4cccc5ccccc45)cc3CC[C@@H]12
InChIInChI=1S/C28H31NO2/c1-27-16-7-17-28(2,26(30)31-3)25(27)15-12-20-18-21(13-14-23(20)27)29-24-11-6-9-19-8-4-5-10-22(19)24/h4-6,8-11,13-14,18,25,29H,7,12,15-17H2,1-3H3/t25-,27-,28-/m1/s1
InChIKeyYZJYBRNUBUGXCU-BIYCFNCWSA-N
XLogP6.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (1R,4aS,10aR)-1,4a-dimethyl-7-(naphthalen-1-ylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,10aR)-1,4a-dimethyl-7-(naphthalen-1-ylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4aS,10aR)-1,4a-dimethyl-7-(naphthalen-1-ylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 71579663) is methyl (1R,4aS,10aR)-1,4a-dimethyl-7-(naphthalen-1-ylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aS,10aR)-1,4a-dimethyl-7-(naphthalen-1-ylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4aS,10aR)-1,4a-dimethyl-7-(naphthalen-1-ylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(Nc4cccc5ccccc45)cc3CC[C@@H]12.
What is the InChIKey of methyl (1R,4aS,10aR)-1,4a-dimethyl-7-(naphthalen-1-ylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The InChIKey is YZJYBRNUBUGXCU-BIYCFNCWSA-N. The full InChI is InChI=1S/C28H31NO2/c1-27-16-7-17-28(2,26(30)31-3)25(27)15-12-20-18-21(13-14-23(20)27)29-24-11-6-9-19-8-4-5-10-22(19)24/h4-6,8-11,13-14,18,25,29H,7,12,15-17H2,1-3H3/t25-,27-,28-/m1/s1.
What are the key properties of methyl (1R,4aS,10aR)-1,4a-dimethyl-7-(naphthalen-1-ylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
methyl (1R,4aS,10aR)-1,4a-dimethyl-7-(naphthalen-1-ylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 413.56 g/mol, XLogP of 6.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,10aR)-1,4a-dimethyl-7-(naphthalen-1-ylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 71579663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).