(12R,14S)-14-hydroxy-9-methoxy-N-(1-phenylethyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide

C25H28N2O4 — CID 146028080

IUPAC(12R,14S)-14-hydroxy-9-methoxy-N-(1-phenylethyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide
SMILESCOc1ccc2c3c1O[C@@H]1C[C@H](O)C=CC31CCN(C(=O)NC(C)c1ccccc1)C2
InChIInChI=1S/C25H28N2O4/c1-16(17-6-4-3-5-7-17)26-24(29)27-13-12-25-11-10-19(28)14-21(25)31-23-20(30-2)9-8-18(15-27)22(23)25/h3-11,16,19,21,28H,12-15H2,1-2H3,(H,26,29)/t16?,19-,21-,25?/m1/s1
InChIKeyCAUXBTZJPSWTJV-LIVCNIJWSA-N
MW420.51 g/mol
LogP3.69
Rot. Bonds3

About (12R,14S)-14-hydroxy-9-methoxy-N-(1-phenylethyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide

(12R,14S)-14-hydroxy-9-methoxy-N-(1-phenylethyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide (PubChem CID 146028080) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is (12R,14S)-14-hydroxy-9-methoxy-N-(1-phenylethyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide.

Molecular Properties

Compound Name(12R,14S)-14-hydroxy-9-methoxy-N-(1-phenylethyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide
PubChem CID146028080
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name(12R,14S)-14-hydroxy-9-methoxy-N-(1-phenylethyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide
SMILESCOc1ccc2c3c1O[C@@H]1C[C@H](O)C=CC31CCN(C(=O)NC(C)c1ccccc1)C2
InChIInChI=1S/C25H28N2O4/c1-16(17-6-4-3-5-7-17)26-24(29)27-13-12-25-11-10-19(28)14-21(25)31-23-20(30-2)9-8-18(15-27)22(23)25/h3-11,16,19,21,28H,12-15H2,1-2H3,(H,26,29)/t16?,19-,21-,25?/m1/s1
InChIKeyCAUXBTZJPSWTJV-LIVCNIJWSA-N
XLogP3.69
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

14-hydroxy-9-methoxy-N-phenyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide
CID 71209879
(1S,12S,14R)-N-ethyl-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide
CID 10132259
1-[(1S,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]ethanone
CID 71209954
(1S,12S,14R)-14-hydroxy-9-methoxy-N-naphthalen-1-yl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide
CID 58783255
14-hydroxy-9-methoxy-N-(1-phenylethyl)-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide
CID 71209898
(14R)-14-hydroxy-9-methoxy-N-naphthalen-2-yl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide
CID 58645918
N-(4-chlorophenyl)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide
CID 71209889
[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N-(1-phenylethyl)carbamate
CID 58027987
4-[(1S,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]-4-oxobutanoic acid
CID 58872788
(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;2-methylpropanoic acid
CID 68657756
9-methoxy-4-phenyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 71209904
3-[(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]-N-propan-2-ylpropanamide
CID 58645980

Frequently Asked Questions

What is the IUPAC name of (12R,14S)-14-hydroxy-9-methoxy-N-(1-phenylethyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide?
The IUPAC name of (12R,14S)-14-hydroxy-9-methoxy-N-(1-phenylethyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide (CID 146028080) is (12R,14S)-14-hydroxy-9-methoxy-N-(1-phenylethyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide.
What is the SMILES notation for (12R,14S)-14-hydroxy-9-methoxy-N-(1-phenylethyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide?
The canonical SMILES for (12R,14S)-14-hydroxy-9-methoxy-N-(1-phenylethyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide is COc1ccc2c3c1O[C@@H]1C[C@H](O)C=CC31CCN(C(=O)NC(C)c1ccccc1)C2.
What is the InChIKey of (12R,14S)-14-hydroxy-9-methoxy-N-(1-phenylethyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide?
The InChIKey is CAUXBTZJPSWTJV-LIVCNIJWSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-16(17-6-4-3-5-7-17)26-24(29)27-13-12-25-11-10-19(28)14-21(25)31-23-20(30-2)9-8-18(15-27)22(23)25/h3-11,16,19,21,28H,12-15H2,1-2H3,(H,26,29)/t16?,19-,21-,25?/m1/s1.
What are the key properties of (12R,14S)-14-hydroxy-9-methoxy-N-(1-phenylethyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide?
(12R,14S)-14-hydroxy-9-methoxy-N-(1-phenylethyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,14S)-14-hydroxy-9-methoxy-N-(1-phenylethyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide is sourced from PubChem (CID 146028080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).