(2R)-2-[(1S)-1-hydroxyprop-2-enyl]-11,15-dimethyl-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8-trien-5-ol

C19H25NO2 — CID 126708306

IUPAC(2R)-2-[(1S)-1-hydroxyprop-2-enyl]-11,15-dimethyl-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8-trien-5-ol
SMILESC=C[C@H](O)[C@@H]1CC2=C(O)C=CC3=CC4C(C)C1(CCN4C)C32
InChIInChI=1S/C19H25NO2/c1-4-16(21)14-10-13-17(22)6-5-12-9-15-11(2)19(14,18(12)13)7-8-20(15)3/h4-6,9,11,14-16,18,21-22H,1,7-8,10H2,2-3H3/t11?,14-,15?,16-,18?,19?/m0/s1
InChIKeyXCASTCWRRBQWGX-MSWVHJONSA-N
MW299.41 g/mol
LogP2.82
Rot. Bonds2

About (2R)-2-[(1S)-1-hydroxyprop-2-enyl]-11,15-dimethyl-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8-trien-5-ol

(2R)-2-[(1S)-1-hydroxyprop-2-enyl]-11,15-dimethyl-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8-trien-5-ol (PubChem CID 126708306) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is (2R)-2-[(1S)-1-hydroxyprop-2-enyl]-11,15-dimethyl-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8-trien-5-ol.

Molecular Properties

Compound Name(2R)-2-[(1S)-1-hydroxyprop-2-enyl]-11,15-dimethyl-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8-trien-5-ol
PubChem CID126708306
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name(2R)-2-[(1S)-1-hydroxyprop-2-enyl]-11,15-dimethyl-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8-trien-5-ol
SMILESC=C[C@H](O)[C@@H]1CC2=C(O)C=CC3=CC4C(C)C1(CCN4C)C32
InChIInChI=1S/C19H25NO2/c1-4-16(21)14-10-13-17(22)6-5-12-9-15-11(2)19(14,18(12)13)7-8-20(15)3/h4-6,9,11,14-16,18,21-22H,1,7-8,10H2,2-3H3/t11?,14-,15?,16-,18?,19?/m0/s1
InChIKeyXCASTCWRRBQWGX-MSWVHJONSA-N
XLogP2.82
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2R)-2-[(1S)-1-hydroxyprop-2-enyl]-11,15-dimethyl-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8-trien-5-ol?
The IUPAC name of (2R)-2-[(1S)-1-hydroxyprop-2-enyl]-11,15-dimethyl-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8-trien-5-ol (CID 126708306) is (2R)-2-[(1S)-1-hydroxyprop-2-enyl]-11,15-dimethyl-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8-trien-5-ol.
What is the SMILES notation for (2R)-2-[(1S)-1-hydroxyprop-2-enyl]-11,15-dimethyl-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8-trien-5-ol?
The canonical SMILES for (2R)-2-[(1S)-1-hydroxyprop-2-enyl]-11,15-dimethyl-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8-trien-5-ol is C=C[C@H](O)[C@@H]1CC2=C(O)C=CC3=CC4C(C)C1(CCN4C)C32.
What is the InChIKey of (2R)-2-[(1S)-1-hydroxyprop-2-enyl]-11,15-dimethyl-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8-trien-5-ol?
The InChIKey is XCASTCWRRBQWGX-MSWVHJONSA-N. The full InChI is InChI=1S/C19H25NO2/c1-4-16(21)14-10-13-17(22)6-5-12-9-15-11(2)19(14,18(12)13)7-8-20(15)3/h4-6,9,11,14-16,18,21-22H,1,7-8,10H2,2-3H3/t11?,14-,15?,16-,18?,19?/m0/s1.
What are the key properties of (2R)-2-[(1S)-1-hydroxyprop-2-enyl]-11,15-dimethyl-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8-trien-5-ol?
(2R)-2-[(1S)-1-hydroxyprop-2-enyl]-11,15-dimethyl-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8-trien-5-ol has a molecular weight of 299.41 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1-hydroxyprop-2-enyl]-11,15-dimethyl-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8-trien-5-ol is sourced from PubChem (CID 126708306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).