(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

C19H24N2O4 — CID 10132259

IUPAC(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
SMILESCCNC(=O)N1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c(OC)ccc(c23)C1
InChIInChI=1S/C19H24N2O4/c1-3-20-18(23)21-9-8-19-7-6-13(22)10-15(19)25-17-14(24-2)5-4-12(11-21)16(17)19/h4-7,13,15,22H,3,8-11H2,1-2H3,(H,20,23)/t13-,15-,19-/m0/s1
InChIKeyIHLRKPFHHZYHHW-RFUYNDQBSA-N
MW344.41 g/mol
LogP1.95
Rot. Bonds2

About (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

(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 (PubChem CID 10132259) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10132259
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name(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
SMILESCCNC(=O)N1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c(OC)ccc(c23)C1
InChIInChI=1S/C19H24N2O4/c1-3-20-18(23)21-9-8-19-7-6-13(22)10-15(19)25-17-14(24-2)5-4-12(11-21)16(17)19/h4-7,13,15,22H,3,8-11H2,1-2H3,(H,20,23)/t13-,15-,19-/m0/s1
InChIKeyIHLRKPFHHZYHHW-RFUYNDQBSA-N
XLogP1.95
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
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
tert-butyl N-[6-[(14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carbonyl)amino]hexyl]carbamate
CID 71210932
(1S,12S,14R)-N-[6-(3,3-dimethylbutanoylamino)hexyl]-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 71209951
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)-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
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
(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
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
(1S,12S,14R)-4-ethyl-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 10470135
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCNC(=O)N1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c(OC)ccc(c23)C1.
What is the InChIKey of (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?
The InChIKey is IHLRKPFHHZYHHW-RFUYNDQBSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-3-20-18(23)21-9-8-19-7-6-13(22)10-15(19)25-17-14(24-2)5-4-12(11-21)16(17)19/h4-7,13,15,22H,3,8-11H2,1-2H3,(H,20,23)/t13-,15-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 344.41 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10132259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).