(4aS,10aR)-4a-[[3-[(1-methylpiperidin-4-yl)amino]phenyl]methyl]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol

C30H42N2O2 — CID 68580823

IUPAC(4aS,10aR)-4a-[[3-[(1-methylpiperidin-4-yl)amino]phenyl]methyl]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
SMILESCCCC1(O)CC[C@@]2(Cc3cccc(NC4CCN(C)CC4)c3)c3ccc(O)cc3CC[C@@H]2C1
InChIInChI=1S/C30H42N2O2/c1-3-13-29(34)14-15-30(24(21-29)8-7-23-19-27(33)9-10-28(23)30)20-22-5-4-6-26(18-22)31-25-11-16-32(2)17-12-25/h4-6,9-10,18-19,24-25,31,33-34H,3,7-8,11-17,20-21H2,1-2H3/t24-,29?,30+/m1/s1
InChIKeyOUSGGYVQUIKQNL-JWGFOWBUSA-N
MW462.68 g/mol
LogP5.66
Rot. Bonds6

About (4aS,10aR)-4a-[[3-[(1-methylpiperidin-4-yl)amino]phenyl]methyl]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol

(4aS,10aR)-4a-[[3-[(1-methylpiperidin-4-yl)amino]phenyl]methyl]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol (PubChem CID 68580823) has the molecular formula C30H42N2O2 and a molecular weight of 462.68 g/mol. Its IUPAC name is (4aS,10aR)-4a-[[3-[(1-methylpiperidin-4-yl)amino]phenyl]methyl]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol.

Molecular Properties

Compound Name(4aS,10aR)-4a-[[3-[(1-methylpiperidin-4-yl)amino]phenyl]methyl]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
PubChem CID68580823
Molecular FormulaC30H42N2O2
Molecular Weight462.68 g/mol
Exact Mass462.32
IUPAC Name(4aS,10aR)-4a-[[3-[(1-methylpiperidin-4-yl)amino]phenyl]methyl]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
SMILESCCCC1(O)CC[C@@]2(Cc3cccc(NC4CCN(C)CC4)c3)c3ccc(O)cc3CC[C@@H]2C1
InChIInChI=1S/C30H42N2O2/c1-3-13-29(34)14-15-30(24(21-29)8-7-23-19-27(33)9-10-28(23)30)20-22-5-4-6-26(18-22)31-25-11-16-32(2)17-12-25/h4-6,9-10,18-19,24-25,31,33-34H,3,7-8,11-17,20-21H2,1-2H3/t24-,29?,30+/m1/s1
InChIKeyOUSGGYVQUIKQNL-JWGFOWBUSA-N
XLogP5.66
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4aS,10aR)-4a-[[3-[(1-methylpiperidin-4-yl)amino]phenyl]methyl]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,10aR)-4a-[[3-[(1-methylpiperidin-4-yl)amino]phenyl]methyl]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol?
The IUPAC name of (4aS,10aR)-4a-[[3-[(1-methylpiperidin-4-yl)amino]phenyl]methyl]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol (CID 68580823) is (4aS,10aR)-4a-[[3-[(1-methylpiperidin-4-yl)amino]phenyl]methyl]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol.
What is the SMILES notation for (4aS,10aR)-4a-[[3-[(1-methylpiperidin-4-yl)amino]phenyl]methyl]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol?
The canonical SMILES for (4aS,10aR)-4a-[[3-[(1-methylpiperidin-4-yl)amino]phenyl]methyl]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol is CCCC1(O)CC[C@@]2(Cc3cccc(NC4CCN(C)CC4)c3)c3ccc(O)cc3CC[C@@H]2C1.
What is the InChIKey of (4aS,10aR)-4a-[[3-[(1-methylpiperidin-4-yl)amino]phenyl]methyl]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol?
The InChIKey is OUSGGYVQUIKQNL-JWGFOWBUSA-N. The full InChI is InChI=1S/C30H42N2O2/c1-3-13-29(34)14-15-30(24(21-29)8-7-23-19-27(33)9-10-28(23)30)20-22-5-4-6-26(18-22)31-25-11-16-32(2)17-12-25/h4-6,9-10,18-19,24-25,31,33-34H,3,7-8,11-17,20-21H2,1-2H3/t24-,29?,30+/m1/s1.
What are the key properties of (4aS,10aR)-4a-[[3-[(1-methylpiperidin-4-yl)amino]phenyl]methyl]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol?
(4aS,10aR)-4a-[[3-[(1-methylpiperidin-4-yl)amino]phenyl]methyl]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol has a molecular weight of 462.68 g/mol, XLogP of 5.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aR)-4a-[[3-[(1-methylpiperidin-4-yl)amino]phenyl]methyl]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol is sourced from PubChem (CID 68580823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).