methyl (1R,4aS,10aR)-6,8-dianilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

C33H40N2O2 — CID 11092262

IUPACmethyl (1R,4aS,10aR)-6,8-dianilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3cc(Nc4ccccc4)c(C(C)C)c(Nc4ccccc4)c3CC[C@@H]12
InChIInChI=1S/C33H40N2O2/c1-22(2)29-27(34-23-13-8-6-9-14-23)21-26-25(30(29)35-24-15-10-7-11-16-24)17-18-28-32(26,3)19-12-20-33(28,4)31(36)37-5/h6-11,13-16,21-22,28,34-35H,12,17-20H2,1-5H3/t28-,32-,33-/m1/s1
InChIKeyAYHXUYHUNQVYMP-WDZQTAOZSA-N
MW496.70 g/mol
LogP8.48
Rot. Bonds6

About methyl (1R,4aS,10aR)-6,8-dianilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

methyl (1R,4aS,10aR)-6,8-dianilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 11092262) has the molecular formula C33H40N2O2 and a molecular weight of 496.70 g/mol. Its IUPAC name is methyl (1R,4aS,10aR)-6,8-dianilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,10aR)-6,8-dianilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID11092262
Molecular FormulaC33H40N2O2
Molecular Weight496.70 g/mol
Exact Mass496.31
IUPAC Namemethyl (1R,4aS,10aR)-6,8-dianilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3cc(Nc4ccccc4)c(C(C)C)c(Nc4ccccc4)c3CC[C@@H]12
InChIInChI=1S/C33H40N2O2/c1-22(2)29-27(34-23-13-8-6-9-14-23)21-26-25(30(29)35-24-15-10-7-11-16-24)17-18-28-32(26,3)19-12-20-33(28,4)31(36)37-5/h6-11,13-16,21-22,28,34-35H,12,17-20H2,1-5H3/t28-,32-,33-/m1/s1
InChIKeyAYHXUYHUNQVYMP-WDZQTAOZSA-N
XLogP8.48
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (1R,4aS,10aR)-6,8-dianilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,10aR)-6,8-dianilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4aS,10aR)-6,8-dianilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 11092262) is methyl (1R,4aS,10aR)-6,8-dianilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aS,10aR)-6,8-dianilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4aS,10aR)-6,8-dianilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(Nc4ccccc4)c(C(C)C)c(Nc4ccccc4)c3CC[C@@H]12.
What is the InChIKey of methyl (1R,4aS,10aR)-6,8-dianilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The InChIKey is AYHXUYHUNQVYMP-WDZQTAOZSA-N. The full InChI is InChI=1S/C33H40N2O2/c1-22(2)29-27(34-23-13-8-6-9-14-23)21-26-25(30(29)35-24-15-10-7-11-16-24)17-18-28-32(26,3)19-12-20-33(28,4)31(36)37-5/h6-11,13-16,21-22,28,34-35H,12,17-20H2,1-5H3/t28-,32-,33-/m1/s1.
What are the key properties of methyl (1R,4aS,10aR)-6,8-dianilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
methyl (1R,4aS,10aR)-6,8-dianilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 496.70 g/mol, XLogP of 8.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,10aR)-6,8-dianilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 11092262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).