(1S,8R,9R)-4-cyclopropyl-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-(6-methylcyclohexa-2,4-dien-1-yl)-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one

C32H32N2O6 — CID 146521247

IUPAC(1S,8R,9R)-4-cyclopropyl-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-(6-methylcyclohexa-2,4-dien-1-yl)-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one
SMILESCOc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)c2nc(C4CC4)[nH]c(=O)c2[C@H]3C2C=CC=CC2C)cc1
InChIInChI=1S/C32H32N2O6/c1-17-7-5-6-8-22(17)26-25-28(33-29(18-9-10-18)34-30(25)35)31(36)27-23(39-4)15-21(38-3)16-24(27)40-32(26,31)19-11-13-20(37-2)14-12-19/h5-8,11-18,22,26,36H,9-10H2,1-4H3,(H,33,34,35)/t17?,22?,26-,31+,32+/m1/s1
InChIKeyVIRAHNDLNLMNFR-NXYAXFOMSA-N
MW540.62 g/mol
LogP4.67
Rot. Bonds6

About (1S,8R,9R)-4-cyclopropyl-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-(6-methylcyclohexa-2,4-dien-1-yl)-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one

(1S,8R,9R)-4-cyclopropyl-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-(6-methylcyclohexa-2,4-dien-1-yl)-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one (PubChem CID 146521247) has the molecular formula C32H32N2O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is (1S,8R,9R)-4-cyclopropyl-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-(6-methylcyclohexa-2,4-dien-1-yl)-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one.

Molecular Properties

Compound Name(1S,8R,9R)-4-cyclopropyl-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-(6-methylcyclohexa-2,4-dien-1-yl)-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one
PubChem CID146521247
Molecular FormulaC32H32N2O6
Molecular Weight540.62 g/mol
Exact Mass540.23
IUPAC Name(1S,8R,9R)-4-cyclopropyl-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-(6-methylcyclohexa-2,4-dien-1-yl)-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one
SMILESCOc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)c2nc(C4CC4)[nH]c(=O)c2[C@H]3C2C=CC=CC2C)cc1
InChIInChI=1S/C32H32N2O6/c1-17-7-5-6-8-22(17)26-25-28(33-29(18-9-10-18)34-30(25)35)31(36)27-23(39-4)15-21(38-3)16-24(27)40-32(26,31)19-11-13-20(37-2)14-12-19/h5-8,11-18,22,26,36H,9-10H2,1-4H3,(H,33,34,35)/t17?,22?,26-,31+,32+/m1/s1
InChIKeyVIRAHNDLNLMNFR-NXYAXFOMSA-N
XLogP4.67
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,8R,9R)-4-cyclopropyl-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-(6-methylcyclohexa-2,4-dien-1-yl)-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one 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 (1S,8R,9R)-4-cyclopropyl-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-(6-methylcyclohexa-2,4-dien-1-yl)-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one?
The IUPAC name of (1S,8R,9R)-4-cyclopropyl-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-(6-methylcyclohexa-2,4-dien-1-yl)-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one (CID 146521247) is (1S,8R,9R)-4-cyclopropyl-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-(6-methylcyclohexa-2,4-dien-1-yl)-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one.
What is the SMILES notation for (1S,8R,9R)-4-cyclopropyl-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-(6-methylcyclohexa-2,4-dien-1-yl)-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one?
The canonical SMILES for (1S,8R,9R)-4-cyclopropyl-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-(6-methylcyclohexa-2,4-dien-1-yl)-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one is COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)c2nc(C4CC4)[nH]c(=O)c2[C@H]3C2C=CC=CC2C)cc1.
What is the InChIKey of (1S,8R,9R)-4-cyclopropyl-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-(6-methylcyclohexa-2,4-dien-1-yl)-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one?
The InChIKey is VIRAHNDLNLMNFR-NXYAXFOMSA-N. The full InChI is InChI=1S/C32H32N2O6/c1-17-7-5-6-8-22(17)26-25-28(33-29(18-9-10-18)34-30(25)35)31(36)27-23(39-4)15-21(38-3)16-24(27)40-32(26,31)19-11-13-20(37-2)14-12-19/h5-8,11-18,22,26,36H,9-10H2,1-4H3,(H,33,34,35)/t17?,22?,26-,31+,32+/m1/s1.
What are the key properties of (1S,8R,9R)-4-cyclopropyl-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-(6-methylcyclohexa-2,4-dien-1-yl)-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one?
(1S,8R,9R)-4-cyclopropyl-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-(6-methylcyclohexa-2,4-dien-1-yl)-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one has a molecular weight of 540.62 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9R)-4-cyclopropyl-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-(6-methylcyclohexa-2,4-dien-1-yl)-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one is sourced from PubChem (CID 146521247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).