3-[(1R,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]-2-methyl-1-(4-methylphenyl)propan-1-one

C27H31NO4 — CID 87614950

IUPAC3-[(1R,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]-2-methyl-1-(4-methylphenyl)propan-1-one
SMILESCOc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@]31CCN(CC(C)C(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C27H31NO4/c1-17-4-6-19(7-5-17)25(30)18(2)15-28-13-12-27-11-10-21(29)14-23(27)32-26-22(31-3)9-8-20(16-28)24(26)27/h4-11,18,21,23,29H,12-16H2,1-3H3/t18?,21-,23-,27+/m0/s1
InChIKeyUMARMBAQEGJZMU-XKHKYGQESA-N
MW433.55 g/mol
LogP4.05
Rot. Bonds5

About 3-[(1R,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]-2-methyl-1-(4-methylphenyl)propan-1-one

3-[(1R,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]-2-methyl-1-(4-methylphenyl)propan-1-one (PubChem CID 87614950) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is 3-[(1R,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]-2-methyl-1-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name3-[(1R,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]-2-methyl-1-(4-methylphenyl)propan-1-one
PubChem CID87614950
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name3-[(1R,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]-2-methyl-1-(4-methylphenyl)propan-1-one
SMILESCOc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@]31CCN(CC(C)C(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C27H31NO4/c1-17-4-6-19(7-5-17)25(30)18(2)15-28-13-12-27-11-10-21(29)14-23(27)32-26-22(31-3)9-8-20(16-28)24(26)27/h4-11,18,21,23,29H,12-16H2,1-3H3/t18?,21-,23-,27+/m0/s1
InChIKeyUMARMBAQEGJZMU-XKHKYGQESA-N
XLogP4.05
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(1R,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]-2-methyl-1-(4-methylphenyl)propan-1-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 3-[(1R,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]-2-methyl-1-(4-methylphenyl)propan-1-one?
The IUPAC name of 3-[(1R,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]-2-methyl-1-(4-methylphenyl)propan-1-one (CID 87614950) is 3-[(1R,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]-2-methyl-1-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 3-[(1R,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]-2-methyl-1-(4-methylphenyl)propan-1-one?
The canonical SMILES for 3-[(1R,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]-2-methyl-1-(4-methylphenyl)propan-1-one is COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@]31CCN(CC(C)C(=O)c1ccc(C)cc1)C2.
What is the InChIKey of 3-[(1R,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]-2-methyl-1-(4-methylphenyl)propan-1-one?
The InChIKey is UMARMBAQEGJZMU-XKHKYGQESA-N. The full InChI is InChI=1S/C27H31NO4/c1-17-4-6-19(7-5-17)25(30)18(2)15-28-13-12-27-11-10-21(29)14-23(27)32-26-22(31-3)9-8-20(16-28)24(26)27/h4-11,18,21,23,29H,12-16H2,1-3H3/t18?,21-,23-,27+/m0/s1.
What are the key properties of 3-[(1R,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]-2-methyl-1-(4-methylphenyl)propan-1-one?
3-[(1R,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]-2-methyl-1-(4-methylphenyl)propan-1-one has a molecular weight of 433.55 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]-2-methyl-1-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 87614950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).