(1R,9R,10R)-6-ethylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-4-ol

C18H25NO — CID 174377912

IUPAC(1R,9R,10R)-6-ethylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-4-ol
SMILESCC=C1CC(O)=CC2=C1C[C@H]1NCC[C@@]23CCCC[C@@H]13
InChIInChI=1S/C18H25NO/c1-2-12-9-13(20)10-16-14(12)11-17-15-5-3-4-6-18(15,16)7-8-19-17/h2,10,15,17,19-20H,3-9,11H2,1H3/t15-,17+,18+/m0/s1
InChIKeyBNOZKBCHVRWXFO-CGTJXYLNSA-N
MW271.40 g/mol
LogP4.02
Rot. Bonds

About (1R,9R,10R)-6-ethylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-4-ol

(1R,9R,10R)-6-ethylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-4-ol (PubChem CID 174377912) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is (1R,9R,10R)-6-ethylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-4-ol.

Molecular Properties

Compound Name(1R,9R,10R)-6-ethylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-4-ol
PubChem CID174377912
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name(1R,9R,10R)-6-ethylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-4-ol
SMILESCC=C1CC(O)=CC2=C1C[C@H]1NCC[C@@]23CCCC[C@@H]13
InChIInChI=1S/C18H25NO/c1-2-12-9-13(20)10-16-14(12)11-17-15-5-3-4-6-18(15,16)7-8-19-17/h2,10,15,17,19-20H,3-9,11H2,1H3/t15-,17+,18+/m0/s1
InChIKeyBNOZKBCHVRWXFO-CGTJXYLNSA-N
XLogP4.02
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-6-ethylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-4-ol?
The IUPAC name of (1R,9R,10R)-6-ethylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-4-ol (CID 174377912) is (1R,9R,10R)-6-ethylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-4-ol.
What is the SMILES notation for (1R,9R,10R)-6-ethylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-4-ol?
The canonical SMILES for (1R,9R,10R)-6-ethylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-4-ol is CC=C1CC(O)=CC2=C1C[C@H]1NCC[C@@]23CCCC[C@@H]13.
What is the InChIKey of (1R,9R,10R)-6-ethylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-4-ol?
The InChIKey is BNOZKBCHVRWXFO-CGTJXYLNSA-N. The full InChI is InChI=1S/C18H25NO/c1-2-12-9-13(20)10-16-14(12)11-17-15-5-3-4-6-18(15,16)7-8-19-17/h2,10,15,17,19-20H,3-9,11H2,1H3/t15-,17+,18+/m0/s1.
What are the key properties of (1R,9R,10R)-6-ethylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-4-ol?
(1R,9R,10R)-6-ethylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-4-ol has a molecular weight of 271.40 g/mol, XLogP of 4.02, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-6-ethylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-4-ol is sourced from PubChem (CID 174377912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).