(1R,9S,10R)-17-methyl-5-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol

C20H27NO — CID 3034991

IUPAC(1R,9S,10R)-17-methyl-5-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
SMILESC=CCc1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@H](C2)N(C)CC3
InChIInChI=1S/C20H27NO/c1-3-6-14-11-15-12-18-16-7-4-5-8-20(16,9-10-21(18)2)17(15)13-19(14)22/h3,11,13,16,18,22H,1,4-10,12H2,2H3/t16-,18-,20+/m0/s1
InChIKeyPSJOWZMXTVBUGU-XKGZKEIXSA-N
MW297.44 g/mol
LogP3.81
Rot. Bonds2

About (1R,9S,10R)-17-methyl-5-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol

(1R,9S,10R)-17-methyl-5-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol (PubChem CID 3034991) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is (1R,9S,10R)-17-methyl-5-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol.

Molecular Properties

Compound Name(1R,9S,10R)-17-methyl-5-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
PubChem CID3034991
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name(1R,9S,10R)-17-methyl-5-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
SMILESC=CCc1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@H](C2)N(C)CC3
InChIInChI=1S/C20H27NO/c1-3-6-14-11-15-12-18-16-7-4-5-8-20(16,9-10-21(18)2)17(15)13-19(14)22/h3,11,13,16,18,22H,1,4-10,12H2,2H3/t16-,18-,20+/m0/s1
InChIKeyPSJOWZMXTVBUGU-XKGZKEIXSA-N
XLogP3.81
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1R,9S,10R)-17-methyl-5-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The IUPAC name of (1R,9S,10R)-17-methyl-5-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol (CID 3034991) is (1R,9S,10R)-17-methyl-5-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol.
What is the SMILES notation for (1R,9S,10R)-17-methyl-5-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The canonical SMILES for (1R,9S,10R)-17-methyl-5-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol is C=CCc1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@H](C2)N(C)CC3.
What is the InChIKey of (1R,9S,10R)-17-methyl-5-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The InChIKey is PSJOWZMXTVBUGU-XKGZKEIXSA-N. The full InChI is InChI=1S/C20H27NO/c1-3-6-14-11-15-12-18-16-7-4-5-8-20(16,9-10-21(18)2)17(15)13-19(14)22/h3,11,13,16,18,22H,1,4-10,12H2,2H3/t16-,18-,20+/m0/s1.
What are the key properties of (1R,9S,10R)-17-methyl-5-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
(1R,9S,10R)-17-methyl-5-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol has a molecular weight of 297.44 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10R)-17-methyl-5-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol is sourced from PubChem (CID 3034991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).