(1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol

C20H24N2O — CID 6436266

IUPAC(1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol
SMILESC/C=C1/CN2[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]2C[C@@H]1[C@@H]3[C@H]5O
InChIInChI=1S/C20H24N2O/c1-3-11-10-22-15-8-12(11)17-16(22)9-20(19(17)23)13-6-4-5-7-14(13)21(2)18(15)20/h3-7,12,15-19,23H,8-10H2,1-2H3/b11-3-/t12-,15-,16-,17-,18-,19+,20+/m0/s1
InChIKeyVBEQZFNVRMPLSM-MVVFEDHTSA-N
MW308.42 g/mol
LogP2.16
Rot. Bonds

About (1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol

(1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol (PubChem CID 6436266) has the molecular formula C20H24N2O and a molecular weight of 308.42 g/mol. Its IUPAC name is (1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol.

Molecular Properties

Compound Name(1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol
PubChem CID6436266
Molecular FormulaC20H24N2O
Molecular Weight308.42 g/mol
Exact Mass308.19
IUPAC Name(1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol
SMILESC/C=C1/CN2[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]2C[C@@H]1[C@@H]3[C@H]5O
InChIInChI=1S/C20H24N2O/c1-3-11-10-22-15-8-12(11)17-16(22)9-20(19(17)23)13-6-4-5-7-14(13)21(2)18(15)20/h3-7,12,15-19,23H,8-10H2,1-2H3/b11-3-/t12-,15-,16-,17-,18-,19+,20+/m0/s1
InChIKeyVBEQZFNVRMPLSM-MVVFEDHTSA-N
XLogP2.16
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol?
The IUPAC name of (1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol (CID 6436266) is (1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol.
What is the SMILES notation for (1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol?
The canonical SMILES for (1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol is C/C=C1/CN2[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]2C[C@@H]1[C@@H]3[C@H]5O.
What is the InChIKey of (1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol?
The InChIKey is VBEQZFNVRMPLSM-MVVFEDHTSA-N. The full InChI is InChI=1S/C20H24N2O/c1-3-11-10-22-15-8-12(11)17-16(22)9-20(19(17)23)13-6-4-5-7-14(13)21(2)18(15)20/h3-7,12,15-19,23H,8-10H2,1-2H3/b11-3-/t12-,15-,16-,17-,18-,19+,20+/m0/s1.
What are the key properties of (1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol?
(1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol has a molecular weight of 308.42 g/mol, XLogP of 2.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol is sourced from PubChem (CID 6436266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).