(2R,4aS,10aR)-7-[(3-amino-4-methyl-2-pyridinyl)oxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol

C30H36N2O2 — CID 68584072

IUPAC(2R,4aS,10aR)-7-[(3-amino-4-methyl-2-pyridinyl)oxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESCCC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(Oc4nccc(C)c4N)cc3CC[C@@H]2C1
InChIInChI=1S/C30H36N2O2/c1-3-14-29(33)15-16-30(19-22-7-5-4-6-8-22)24(20-29)10-9-23-18-25(11-12-26(23)30)34-28-27(31)21(2)13-17-32-28/h4-8,11-13,17-18,24,33H,3,9-10,14-16,19-20,31H2,1-2H3/t24-,29-,30+/m1/s1
InChIKeyYQLMBAJZRCLCNG-DQWNXYKBSA-N
MW456.63 g/mol
LogP6.52
Rot. Bonds6

About (2R,4aS,10aR)-7-[(3-amino-4-methyl-2-pyridinyl)oxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol

(2R,4aS,10aR)-7-[(3-amino-4-methyl-2-pyridinyl)oxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (PubChem CID 68584072) has the molecular formula C30H36N2O2 and a molecular weight of 456.63 g/mol. Its IUPAC name is (2R,4aS,10aR)-7-[(3-amino-4-methyl-2-pyridinyl)oxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.

Molecular Properties

Compound Name(2R,4aS,10aR)-7-[(3-amino-4-methyl-2-pyridinyl)oxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
PubChem CID68584072
Molecular FormulaC30H36N2O2
Molecular Weight456.63 g/mol
Exact Mass456.28
IUPAC Name(2R,4aS,10aR)-7-[(3-amino-4-methyl-2-pyridinyl)oxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESCCC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(Oc4nccc(C)c4N)cc3CC[C@@H]2C1
InChIInChI=1S/C30H36N2O2/c1-3-14-29(33)15-16-30(19-22-7-5-4-6-8-22)24(20-29)10-9-23-18-25(11-12-26(23)30)34-28-27(31)21(2)13-17-32-28/h4-8,11-13,17-18,24,33H,3,9-10,14-16,19-20,31H2,1-2H3/t24-,29-,30+/m1/s1
InChIKeyYQLMBAJZRCLCNG-DQWNXYKBSA-N
XLogP6.52
TPSA68.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,4aS,10aR)-7-[(3-amino-4-methyl-2-pyridinyl)oxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol 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 (2R,4aS,10aR)-7-[(3-amino-4-methyl-2-pyridinyl)oxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The IUPAC name of (2R,4aS,10aR)-7-[(3-amino-4-methyl-2-pyridinyl)oxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (CID 68584072) is (2R,4aS,10aR)-7-[(3-amino-4-methyl-2-pyridinyl)oxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.
What is the SMILES notation for (2R,4aS,10aR)-7-[(3-amino-4-methyl-2-pyridinyl)oxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The canonical SMILES for (2R,4aS,10aR)-7-[(3-amino-4-methyl-2-pyridinyl)oxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is CCC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(Oc4nccc(C)c4N)cc3CC[C@@H]2C1.
What is the InChIKey of (2R,4aS,10aR)-7-[(3-amino-4-methyl-2-pyridinyl)oxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The InChIKey is YQLMBAJZRCLCNG-DQWNXYKBSA-N. The full InChI is InChI=1S/C30H36N2O2/c1-3-14-29(33)15-16-30(19-22-7-5-4-6-8-22)24(20-29)10-9-23-18-25(11-12-26(23)30)34-28-27(31)21(2)13-17-32-28/h4-8,11-13,17-18,24,33H,3,9-10,14-16,19-20,31H2,1-2H3/t24-,29-,30+/m1/s1.
What are the key properties of (2R,4aS,10aR)-7-[(3-amino-4-methyl-2-pyridinyl)oxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
(2R,4aS,10aR)-7-[(3-amino-4-methyl-2-pyridinyl)oxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol has a molecular weight of 456.63 g/mol, XLogP of 6.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,10aR)-7-[(3-amino-4-methyl-2-pyridinyl)oxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is sourced from PubChem (CID 68584072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).