(2S,3R,4S,5S,6R)-6-(4-cyclopropylphenyl)-4-(diethylaminomethyl)-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol

C32H38N2O5 — CID 163272707

IUPAC(2S,3R,4S,5S,6R)-6-(4-cyclopropylphenyl)-4-(diethylaminomethyl)-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
SMILESCCN(CC)C[C@H]1[C@@H](O)[C@@]2(O)c3c(cc(OC)nc3OC)O[C@@]2(c2ccc(C3CC3)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C32H38N2O5/c1-5-34(6-2)19-24-27(22-10-8-7-9-11-22)32(23-16-14-21(15-17-23)20-12-13-20)31(36,29(24)35)28-25(39-32)18-26(37-3)33-30(28)38-4/h7-11,14-18,20,24,27,29,35-36H,5-6,12-13,19H2,1-4H3/t24-,27-,29-,31+,32+/m1/s1
InChIKeyOKZMMARDRFLBNO-KTGAGJQZSA-N
MW530.67 g/mol
LogP4.57
Rot. Bonds9

About (2S,3R,4S,5S,6R)-6-(4-cyclopropylphenyl)-4-(diethylaminomethyl)-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol

(2S,3R,4S,5S,6R)-6-(4-cyclopropylphenyl)-4-(diethylaminomethyl)-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol (PubChem CID 163272707) has the molecular formula C32H38N2O5 and a molecular weight of 530.67 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-6-(4-cyclopropylphenyl)-4-(diethylaminomethyl)-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-6-(4-cyclopropylphenyl)-4-(diethylaminomethyl)-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
PubChem CID163272707
Molecular FormulaC32H38N2O5
Molecular Weight530.67 g/mol
Exact Mass530.28
IUPAC Name(2S,3R,4S,5S,6R)-6-(4-cyclopropylphenyl)-4-(diethylaminomethyl)-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
SMILESCCN(CC)C[C@H]1[C@@H](O)[C@@]2(O)c3c(cc(OC)nc3OC)O[C@@]2(c2ccc(C3CC3)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C32H38N2O5/c1-5-34(6-2)19-24-27(22-10-8-7-9-11-22)32(23-16-14-21(15-17-23)20-12-13-20)31(36,29(24)35)28-25(39-32)18-26(37-3)33-30(28)38-4/h7-11,14-18,20,24,27,29,35-36H,5-6,12-13,19H2,1-4H3/t24-,27-,29-,31+,32+/m1/s1
InChIKeyOKZMMARDRFLBNO-KTGAGJQZSA-N
XLogP4.57
TPSA84.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4S,5S,6R)-6-(4-cyclopropylphenyl)-4-(diethylaminomethyl)-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-6-(4-cyclopropylphenyl)-4-(diethylaminomethyl)-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?
The IUPAC name of (2S,3R,4S,5S,6R)-6-(4-cyclopropylphenyl)-4-(diethylaminomethyl)-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol (CID 163272707) is (2S,3R,4S,5S,6R)-6-(4-cyclopropylphenyl)-4-(diethylaminomethyl)-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-6-(4-cyclopropylphenyl)-4-(diethylaminomethyl)-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?
The canonical SMILES for (2S,3R,4S,5S,6R)-6-(4-cyclopropylphenyl)-4-(diethylaminomethyl)-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol is CCN(CC)C[C@H]1[C@@H](O)[C@@]2(O)c3c(cc(OC)nc3OC)O[C@@]2(c2ccc(C3CC3)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of (2S,3R,4S,5S,6R)-6-(4-cyclopropylphenyl)-4-(diethylaminomethyl)-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?
The InChIKey is OKZMMARDRFLBNO-KTGAGJQZSA-N. The full InChI is InChI=1S/C32H38N2O5/c1-5-34(6-2)19-24-27(22-10-8-7-9-11-22)32(23-16-14-21(15-17-23)20-12-13-20)31(36,29(24)35)28-25(39-32)18-26(37-3)33-30(28)38-4/h7-11,14-18,20,24,27,29,35-36H,5-6,12-13,19H2,1-4H3/t24-,27-,29-,31+,32+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-6-(4-cyclopropylphenyl)-4-(diethylaminomethyl)-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?
(2S,3R,4S,5S,6R)-6-(4-cyclopropylphenyl)-4-(diethylaminomethyl)-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol has a molecular weight of 530.67 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-6-(4-cyclopropylphenyl)-4-(diethylaminomethyl)-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol is sourced from PubChem (CID 163272707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).