4-(4-hydroxy-3,5-dimethoxyphenyl)-15-methoxy-13-[(2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl)oxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaene-3,11-diol

C37H44N2O8 — CID 163085559

IUPAC4-(4-hydroxy-3,5-dimethoxyphenyl)-15-methoxy-13-[(2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl)oxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaene-3,11-diol
SMILESCOc1cc(C2COc3cc4c5c(c3C2O)CCc2c(OC)cc(OC36CCCCC3CCC(C)N6)c(c2-5)C(O)N4)cc(OC)c1O
InChIInChI=1S/C37H44N2O8/c1-18-8-9-20-7-5-6-12-37(20,39-18)47-27-16-25(43-2)21-10-11-22-30-24(38-36(42)33(27)32(21)30)15-26-31(22)34(40)23(17-46-26)19-13-28(44-3)35(41)29(14-19)45-4/h13-16,18,20,23,34,36,38-42H,5-12,17H2,1-4H3
InChIKeyAWUUCRDVMDMPOJ-UHFFFAOYSA-N
MW644.77 g/mol
LogP5.85
Rot. Bonds6

About 4-(4-hydroxy-3,5-dimethoxyphenyl)-15-methoxy-13-[(2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl)oxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaene-3,11-diol

4-(4-hydroxy-3,5-dimethoxyphenyl)-15-methoxy-13-[(2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl)oxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaene-3,11-diol (PubChem CID 163085559) has the molecular formula C37H44N2O8 and a molecular weight of 644.77 g/mol. Its IUPAC name is 4-(4-hydroxy-3,5-dimethoxyphenyl)-15-methoxy-13-[(2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl)oxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaene-3,11-diol.

Molecular Properties

Compound Name4-(4-hydroxy-3,5-dimethoxyphenyl)-15-methoxy-13-[(2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl)oxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaene-3,11-diol
PubChem CID163085559
Molecular FormulaC37H44N2O8
Molecular Weight644.77 g/mol
Exact Mass644.31
IUPAC Name4-(4-hydroxy-3,5-dimethoxyphenyl)-15-methoxy-13-[(2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl)oxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaene-3,11-diol
SMILESCOc1cc(C2COc3cc4c5c(c3C2O)CCc2c(OC)cc(OC36CCCCC3CCC(C)N6)c(c2-5)C(O)N4)cc(OC)c1O
InChIInChI=1S/C37H44N2O8/c1-18-8-9-20-7-5-6-12-37(20,39-18)47-27-16-25(43-2)21-10-11-22-30-24(38-36(42)33(27)32(21)30)15-26-31(22)34(40)23(17-46-26)19-13-28(44-3)35(41)29(14-19)45-4/h13-16,18,20,23,34,36,38-42H,5-12,17H2,1-4H3
InChIKeyAWUUCRDVMDMPOJ-UHFFFAOYSA-N
XLogP5.85
TPSA130.90 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.77
LogP ≤ 55.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 4-(4-hydroxy-3,5-dimethoxyphenyl)-15-methoxy-13-[(2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl)oxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaene-3,11-diol 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 4-(4-hydroxy-3,5-dimethoxyphenyl)-15-methoxy-13-[(2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl)oxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaene-3,11-diol?
The IUPAC name of 4-(4-hydroxy-3,5-dimethoxyphenyl)-15-methoxy-13-[(2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl)oxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaene-3,11-diol (CID 163085559) is 4-(4-hydroxy-3,5-dimethoxyphenyl)-15-methoxy-13-[(2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl)oxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaene-3,11-diol.
What is the SMILES notation for 4-(4-hydroxy-3,5-dimethoxyphenyl)-15-methoxy-13-[(2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl)oxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaene-3,11-diol?
The canonical SMILES for 4-(4-hydroxy-3,5-dimethoxyphenyl)-15-methoxy-13-[(2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl)oxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaene-3,11-diol is COc1cc(C2COc3cc4c5c(c3C2O)CCc2c(OC)cc(OC36CCCCC3CCC(C)N6)c(c2-5)C(O)N4)cc(OC)c1O.
What is the InChIKey of 4-(4-hydroxy-3,5-dimethoxyphenyl)-15-methoxy-13-[(2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl)oxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaene-3,11-diol?
The InChIKey is AWUUCRDVMDMPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N2O8/c1-18-8-9-20-7-5-6-12-37(20,39-18)47-27-16-25(43-2)21-10-11-22-30-24(38-36(42)33(27)32(21)30)15-26-31(22)34(40)23(17-46-26)19-13-28(44-3)35(41)29(14-19)45-4/h13-16,18,20,23,34,36,38-42H,5-12,17H2,1-4H3.
What are the key properties of 4-(4-hydroxy-3,5-dimethoxyphenyl)-15-methoxy-13-[(2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl)oxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaene-3,11-diol?
4-(4-hydroxy-3,5-dimethoxyphenyl)-15-methoxy-13-[(2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl)oxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaene-3,11-diol has a molecular weight of 644.77 g/mol, XLogP of 5.85, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-3,5-dimethoxyphenyl)-15-methoxy-13-[(2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl)oxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaene-3,11-diol is sourced from PubChem (CID 163085559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).