(2R,3R,4aR,10aR)-7-[[5-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-ethyl-3-methyl-2-pyridin-2-yl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol

C29H38N4O4 — CID 58742359

IUPAC(2R,3R,4aR,10aR)-7-[[5-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-ethyl-3-methyl-2-pyridin-2-yl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol
SMILESCC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccn3)C[C@H]1CCc1cc(OCc3noc(CCN(C)C)n3)ccc12
InChIInChI=1S/C29H38N4O4/c1-5-28-19-27(2,34)29(35,24-8-6-7-14-30-24)17-21(28)10-9-20-16-22(11-12-23(20)28)36-18-25-31-26(37-32-25)13-15-33(3)4/h6-8,11-12,14,16,21,34-35H,5,9-10,13,15,17-19H2,1-4H3/t21-,27-,28-,29-/m1/s1
InChIKeyADPHHHKJBDMJBW-MQTVTHGDSA-N
MW506.65 g/mol
LogP3.79
Rot. Bonds8

About (2R,3R,4aR,10aR)-7-[[5-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-ethyl-3-methyl-2-pyridin-2-yl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol

(2R,3R,4aR,10aR)-7-[[5-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-ethyl-3-methyl-2-pyridin-2-yl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol (PubChem CID 58742359) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is (2R,3R,4aR,10aR)-7-[[5-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-ethyl-3-methyl-2-pyridin-2-yl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol.

Molecular Properties

Compound Name(2R,3R,4aR,10aR)-7-[[5-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-ethyl-3-methyl-2-pyridin-2-yl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol
PubChem CID58742359
Molecular FormulaC29H38N4O4
Molecular Weight506.65 g/mol
Exact Mass506.29
IUPAC Name(2R,3R,4aR,10aR)-7-[[5-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-ethyl-3-methyl-2-pyridin-2-yl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol
SMILESCC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccn3)C[C@H]1CCc1cc(OCc3noc(CCN(C)C)n3)ccc12
InChIInChI=1S/C29H38N4O4/c1-5-28-19-27(2,34)29(35,24-8-6-7-14-30-24)17-21(28)10-9-20-16-22(11-12-23(20)28)36-18-25-31-26(37-32-25)13-15-33(3)4/h6-8,11-12,14,16,21,34-35H,5,9-10,13,15,17-19H2,1-4H3/t21-,27-,28-,29-/m1/s1
InChIKeyADPHHHKJBDMJBW-MQTVTHGDSA-N
XLogP3.79
TPSA104.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4aR,10aR)-7-[[5-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-ethyl-3-methyl-2-pyridin-2-yl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4aR,10aR)-7-[[5-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-ethyl-3-methyl-2-pyridin-2-yl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol?
The IUPAC name of (2R,3R,4aR,10aR)-7-[[5-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-ethyl-3-methyl-2-pyridin-2-yl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol (CID 58742359) is (2R,3R,4aR,10aR)-7-[[5-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-ethyl-3-methyl-2-pyridin-2-yl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol.
What is the SMILES notation for (2R,3R,4aR,10aR)-7-[[5-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-ethyl-3-methyl-2-pyridin-2-yl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol?
The canonical SMILES for (2R,3R,4aR,10aR)-7-[[5-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-ethyl-3-methyl-2-pyridin-2-yl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol is CC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccn3)C[C@H]1CCc1cc(OCc3noc(CCN(C)C)n3)ccc12.
What is the InChIKey of (2R,3R,4aR,10aR)-7-[[5-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-ethyl-3-methyl-2-pyridin-2-yl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol?
The InChIKey is ADPHHHKJBDMJBW-MQTVTHGDSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-5-28-19-27(2,34)29(35,24-8-6-7-14-30-24)17-21(28)10-9-20-16-22(11-12-23(20)28)36-18-25-31-26(37-32-25)13-15-33(3)4/h6-8,11-12,14,16,21,34-35H,5,9-10,13,15,17-19H2,1-4H3/t21-,27-,28-,29-/m1/s1.
What are the key properties of (2R,3R,4aR,10aR)-7-[[5-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-ethyl-3-methyl-2-pyridin-2-yl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol?
(2R,3R,4aR,10aR)-7-[[5-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-ethyl-3-methyl-2-pyridin-2-yl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol has a molecular weight of 506.65 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4aR,10aR)-7-[[5-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-ethyl-3-methyl-2-pyridin-2-yl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol is sourced from PubChem (CID 58742359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).