(10R)-6-(2,6-dimethylphenyl)-7-(4-methoxyphenyl)-10-methyl-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

C29H28N4O3S — CID 163242923

IUPAC(10R)-6-(2,6-dimethylphenyl)-7-(4-methoxyphenyl)-10-methyl-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
SMILESCOc1ccc(-c2c3nc(nc2-c2c(C)cccc2C)NSc2cccc(c2)C(=O)NC[C@@H](C)O3)cc1
InChIInChI=1S/C29H28N4O3S/c1-17-7-5-8-18(2)24(17)26-25(20-11-13-22(35-4)14-12-20)28-32-29(31-26)33-37-23-10-6-9-21(15-23)27(34)30-16-19(3)36-28/h5-15,19H,16H2,1-4H3,(H,30,34)(H,31,32,33)/t19-/m1/s1
InChIKeyISRRFXKBCAFDBL-LJQANCHMSA-N
MW512.64 g/mol
LogP6.07
Rot. Bonds3

About (10R)-6-(2,6-dimethylphenyl)-7-(4-methoxyphenyl)-10-methyl-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

(10R)-6-(2,6-dimethylphenyl)-7-(4-methoxyphenyl)-10-methyl-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (PubChem CID 163242923) has the molecular formula C29H28N4O3S and a molecular weight of 512.64 g/mol. Its IUPAC name is (10R)-6-(2,6-dimethylphenyl)-7-(4-methoxyphenyl)-10-methyl-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one.

Molecular Properties

Compound Name(10R)-6-(2,6-dimethylphenyl)-7-(4-methoxyphenyl)-10-methyl-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
PubChem CID163242923
Molecular FormulaC29H28N4O3S
Molecular Weight512.64 g/mol
Exact Mass512.19
IUPAC Name(10R)-6-(2,6-dimethylphenyl)-7-(4-methoxyphenyl)-10-methyl-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
SMILESCOc1ccc(-c2c3nc(nc2-c2c(C)cccc2C)NSc2cccc(c2)C(=O)NC[C@@H](C)O3)cc1
InChIInChI=1S/C29H28N4O3S/c1-17-7-5-8-18(2)24(17)26-25(20-11-13-22(35-4)14-12-20)28-32-29(31-26)33-37-23-10-6-9-21(15-23)27(34)30-16-19(3)36-28/h5-15,19H,16H2,1-4H3,(H,30,34)(H,31,32,33)/t19-/m1/s1
InChIKeyISRRFXKBCAFDBL-LJQANCHMSA-N
XLogP6.07
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (10R)-6-(2,6-dimethylphenyl)-7-(4-methoxyphenyl)-10-methyl-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2,6-dimethylphenyl)-10-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 166998709
(10S)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 163243493
(16R)-12-(2,6-dimethylphenyl)-18-methyl-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
CID 167013737
(16R)-18-butyl-12-(2,6-dimethylphenyl)-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
CID 170667288
5-[4-(4-methoxyphenyl)phenyl]-1,3-oxazolidin-2-one
CID 82367269
(4R,5R)-5-(3-methoxyphenyl)-4-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,3-oxazolidin-2-one
CID 69282100
3-(2,6-dimethylphenyl)-7-(4-methoxyphenyl)-5-methyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one
CID 5304279
(4R,5R)-5-(3-methoxyphenyl)-4-[3-(3-methoxyphenyl)phenyl]-1,3-oxazolidin-2-one
CID 69281903
(11R)-11-(2,2-dimethylpropyl)-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-methyl-6-[2-methyl-6-(propan-2-yloxymethyl)phenyl]-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 167016700
(10S)-6-(2,6-dimethylphenyl)-2-oxo-10-phenyl-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 163243457
3-[(2S)-2-[6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]propyl]-N,N-dimethylcyclobutan-1-amine
CID 167016416
(4R,5R)-5-(3-methoxyphenyl)-4-[3-(2-methoxy-4-pyridinyl)phenyl]-1,3-oxazolidin-2-one
CID 69281800

Frequently Asked Questions

What is the IUPAC name of (10R)-6-(2,6-dimethylphenyl)-7-(4-methoxyphenyl)-10-methyl-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
The IUPAC name of (10R)-6-(2,6-dimethylphenyl)-7-(4-methoxyphenyl)-10-methyl-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (CID 163242923) is (10R)-6-(2,6-dimethylphenyl)-7-(4-methoxyphenyl)-10-methyl-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one.
What is the SMILES notation for (10R)-6-(2,6-dimethylphenyl)-7-(4-methoxyphenyl)-10-methyl-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
The canonical SMILES for (10R)-6-(2,6-dimethylphenyl)-7-(4-methoxyphenyl)-10-methyl-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one is COc1ccc(-c2c3nc(nc2-c2c(C)cccc2C)NSc2cccc(c2)C(=O)NC[C@@H](C)O3)cc1.
What is the InChIKey of (10R)-6-(2,6-dimethylphenyl)-7-(4-methoxyphenyl)-10-methyl-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
The InChIKey is ISRRFXKBCAFDBL-LJQANCHMSA-N. The full InChI is InChI=1S/C29H28N4O3S/c1-17-7-5-8-18(2)24(17)26-25(20-11-13-22(35-4)14-12-20)28-32-29(31-26)33-37-23-10-6-9-21(15-23)27(34)30-16-19(3)36-28/h5-15,19H,16H2,1-4H3,(H,30,34)(H,31,32,33)/t19-/m1/s1.
What are the key properties of (10R)-6-(2,6-dimethylphenyl)-7-(4-methoxyphenyl)-10-methyl-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
(10R)-6-(2,6-dimethylphenyl)-7-(4-methoxyphenyl)-10-methyl-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one has a molecular weight of 512.64 g/mol, XLogP of 6.07, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-6-(2,6-dimethylphenyl)-7-(4-methoxyphenyl)-10-methyl-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one is sourced from PubChem (CID 163242923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).