(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

C27H26N2O4 — CID 58783255

IUPAC(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
SMILESCOc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C(=O)Nc1cccc3ccccc13)C2
InChIInChI=1S/C27H26N2O4/c1-32-22-10-9-18-16-29(26(31)28-21-8-4-6-17-5-2-3-7-20(17)21)14-13-27-12-11-19(30)15-23(27)33-25(22)24(18)27/h2-12,19,23,30H,13-16H2,1H3,(H,28,31)/t19-,23-,27-/m0/s1
InChIKeyRUOIACMWOSMAKL-UHORWHLBSA-N
MW442.52 g/mol
LogP4.61
Rot. Bonds2

About (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

(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 (PubChem CID 58783255) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58783255
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name(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
SMILESCOc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C(=O)Nc1cccc3ccccc13)C2
InChIInChI=1S/C27H26N2O4/c1-32-22-10-9-18-16-29(26(31)28-21-8-4-6-17-5-2-3-7-20(17)21)14-13-27-12-11-19(30)15-23(27)33-25(22)24(18)27/h2-12,19,23,30H,13-16H2,1H3,(H,28,31)/t19-,23-,27-/m0/s1
InChIKeyRUOIACMWOSMAKL-UHORWHLBSA-N
XLogP4.61
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C(=O)Nc1cccc3ccccc13)C2.
What is the InChIKey of (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?
The InChIKey is RUOIACMWOSMAKL-UHORWHLBSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-32-22-10-9-18-16-29(26(31)28-21-8-4-6-17-5-2-3-7-20(17)21)14-13-27-12-11-19(30)15-23(27)33-25(22)24(18)27/h2-12,19,23,30H,13-16H2,1H3,(H,28,31)/t19-,23-,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 442.52 g/mol, XLogP of 4.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58783255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).