2-[(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]-N-naphthalen-1-ylacetamide

C28H28N2O4 — CID 139970717

IUPAC2-[(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]-N-naphthalen-1-ylacetamide
SMILESCOc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CC(=O)Nc1cccc3ccccc13)C2
InChIInChI=1S/C28H28N2O4/c1-33-23-10-9-19-16-30(14-13-28-12-11-20(31)15-24(28)34-27(23)26(19)28)17-25(32)29-22-8-4-6-18-5-2-3-7-21(18)22/h2-12,20,24,31H,13-17H2,1H3,(H,29,32)/t20-,24-,28-/m0/s1
InChIKeyZQGCMWLQZFSRER-IDOVBLGQSA-N
MW456.54 g/mol
LogP4.01
Rot. Bonds4

About 2-[(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]-N-naphthalen-1-ylacetamide

2-[(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]-N-naphthalen-1-ylacetamide (PubChem CID 139970717) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-[(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]-N-naphthalen-1-ylacetamide.

Molecular Properties

Compound Name2-[(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]-N-naphthalen-1-ylacetamide
PubChem CID139970717
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name2-[(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]-N-naphthalen-1-ylacetamide
SMILESCOc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CC(=O)Nc1cccc3ccccc13)C2
InChIInChI=1S/C28H28N2O4/c1-33-23-10-9-19-16-30(14-13-28-12-11-20(31)15-24(28)34-27(23)26(19)28)17-25(32)29-22-8-4-6-18-5-2-3-7-21(18)22/h2-12,20,24,31H,13-17H2,1H3,(H,29,32)/t20-,24-,28-/m0/s1
InChIKeyZQGCMWLQZFSRER-IDOVBLGQSA-N
XLogP4.01
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(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]-N-naphthalen-1-ylacetamide with MolForge

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Related Compounds

(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
(12S,14R)-9-methoxy-4-propyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 173167124
(12S,14R)-4-(cyclopropylmethyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 71220867
(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
2-[[(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]methyl]-3,3-dimethylbutanoic acid
CID 69415824
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
(1S,12S,14R)-4-[6-(4-hydroxypiperidin-1-yl)hexyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 58783432
9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 3449
(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide
CID 51051784
2-[4-(14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl)butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 71209929
2-[6-[(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]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 44543644
[(1S,12S,14R)-4-ethyl-14-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl] N,N-dimethylcarbamate
CID 10291898

Frequently Asked Questions

What is the IUPAC name of 2-[(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]-N-naphthalen-1-ylacetamide?
The IUPAC name of 2-[(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]-N-naphthalen-1-ylacetamide (CID 139970717) is 2-[(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]-N-naphthalen-1-ylacetamide.
What is the SMILES notation for 2-[(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]-N-naphthalen-1-ylacetamide?
The canonical SMILES for 2-[(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]-N-naphthalen-1-ylacetamide is COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CC(=O)Nc1cccc3ccccc13)C2.
What is the InChIKey of 2-[(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]-N-naphthalen-1-ylacetamide?
The InChIKey is ZQGCMWLQZFSRER-IDOVBLGQSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-33-23-10-9-19-16-30(14-13-28-12-11-20(31)15-24(28)34-27(23)26(19)28)17-25(32)29-22-8-4-6-18-5-2-3-7-21(18)22/h2-12,20,24,31H,13-17H2,1H3,(H,29,32)/t20-,24-,28-/m0/s1.
What are the key properties of 2-[(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]-N-naphthalen-1-ylacetamide?
2-[(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]-N-naphthalen-1-ylacetamide has a molecular weight of 456.54 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(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]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 139970717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).