(1S,12S,14R)-9-methoxy-15-methyl-4-prop-2-ynyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-ol

C19H23NO3 — CID 89379611

IUPAC(1S,12S,14R)-9-methoxy-15-methyl-4-prop-2-ynyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-ol
SMILESC#CCN1CC[C@]23c4c(ccc(OC)c4O[C@H]2C[C@@H](O)C3C)C1
InChIInChI=1S/C19H23NO3/c1-4-8-20-9-7-19-12(2)14(21)10-16(19)23-18-15(22-3)6-5-13(11-20)17(18)19/h1,5-6,12,14,16,21H,7-11H2,2-3H3/t12?,14-,16+,19-/m1/s1
InChIKeyAIPIYQWKUQQWHG-VXMTZTFZSA-N
MW313.40 g/mol
LogP1.93
Rot. Bonds2

About (1S,12S,14R)-9-methoxy-15-methyl-4-prop-2-ynyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-ol

(1S,12S,14R)-9-methoxy-15-methyl-4-prop-2-ynyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-ol (PubChem CID 89379611) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is (1S,12S,14R)-9-methoxy-15-methyl-4-prop-2-ynyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-ol.

Molecular Properties

Compound Name(1S,12S,14R)-9-methoxy-15-methyl-4-prop-2-ynyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-ol
PubChem CID89379611
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name(1S,12S,14R)-9-methoxy-15-methyl-4-prop-2-ynyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-ol
SMILESC#CCN1CC[C@]23c4c(ccc(OC)c4O[C@H]2C[C@@H](O)C3C)C1
InChIInChI=1S/C19H23NO3/c1-4-8-20-9-7-19-12(2)14(21)10-16(19)23-18-15(22-3)6-5-13(11-20)17(18)19/h1,5-6,12,14,16,21H,7-11H2,2-3H3/t12?,14-,16+,19-/m1/s1
InChIKeyAIPIYQWKUQQWHG-VXMTZTFZSA-N
XLogP1.93
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,12S,14R)-9-methoxy-15-methyl-4-prop-2-ynyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-ol with MolForge

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Related Compounds

[(1S,12S,14S)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] acetate
CID 70948487
[(1S,14R)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] benzoate
CID 70961960
(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
(14R)-4-(3-aminopropyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 16638901
(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
ethyl 3-[(12R,14S)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]propanoate
CID 146028052
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
(12R)-4-[3-(dimethylamino)propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 71210860
(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
(1S,12S,14R)-9-methoxy-4-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 25271323
[(1S,12S,14S)-9-methoxy-4,17-dimethyl-11-oxa-4-azatetracyclo[8.7.1.01,12.06,18]octadeca-6(18),7,9-trien-14-yl] butanoate
CID 130438464

Frequently Asked Questions

What is the IUPAC name of (1S,12S,14R)-9-methoxy-15-methyl-4-prop-2-ynyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-ol?
The IUPAC name of (1S,12S,14R)-9-methoxy-15-methyl-4-prop-2-ynyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-ol (CID 89379611) is (1S,12S,14R)-9-methoxy-15-methyl-4-prop-2-ynyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-ol.
What is the SMILES notation for (1S,12S,14R)-9-methoxy-15-methyl-4-prop-2-ynyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-ol?
The canonical SMILES for (1S,12S,14R)-9-methoxy-15-methyl-4-prop-2-ynyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-ol is C#CCN1CC[C@]23c4c(ccc(OC)c4O[C@H]2C[C@@H](O)C3C)C1.
What is the InChIKey of (1S,12S,14R)-9-methoxy-15-methyl-4-prop-2-ynyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-ol?
The InChIKey is AIPIYQWKUQQWHG-VXMTZTFZSA-N. The full InChI is InChI=1S/C19H23NO3/c1-4-8-20-9-7-19-12(2)14(21)10-16(19)23-18-15(22-3)6-5-13(11-20)17(18)19/h1,5-6,12,14,16,21H,7-11H2,2-3H3/t12?,14-,16+,19-/m1/s1.
What are the key properties of (1S,12S,14R)-9-methoxy-15-methyl-4-prop-2-ynyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-ol?
(1S,12S,14R)-9-methoxy-15-methyl-4-prop-2-ynyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-ol has a molecular weight of 313.40 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S,14R)-9-methoxy-15-methyl-4-prop-2-ynyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-ol is sourced from PubChem (CID 89379611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).