(1R,9R,10R)-16-(3-methylbut-2-enyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol

C20H27NO — CID 15177917

IUPAC(1R,9R,10R)-16-(3-methylbut-2-enyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol
SMILESCC(C)=CCN1CC[C@]23CCC[C@H]2[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C20H27NO/c1-14(2)7-10-21-11-9-20-8-3-4-17(20)19(21)12-15-5-6-16(22)13-18(15)20/h5-7,13,17,19,22H,3-4,8-12H2,1-2H3/t17-,19+,20+/m0/s1
InChIKeyWFAJRFMBAXXGSR-DFQSSKMNSA-N
MW297.44 g/mol
LogP4.03
Rot. Bonds2

About (1R,9R,10R)-16-(3-methylbut-2-enyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol

(1R,9R,10R)-16-(3-methylbut-2-enyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol (PubChem CID 15177917) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is (1R,9R,10R)-16-(3-methylbut-2-enyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(1R,9R,10R)-16-(3-methylbut-2-enyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol
PubChem CID15177917
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name(1R,9R,10R)-16-(3-methylbut-2-enyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol
SMILESCC(C)=CCN1CC[C@]23CCC[C@H]2[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C20H27NO/c1-14(2)7-10-21-11-9-20-8-3-4-17(20)19(21)12-15-5-6-16(22)13-18(15)20/h5-7,13,17,19,22H,3-4,8-12H2,1-2H3/t17-,19+,20+/m0/s1
InChIKeyWFAJRFMBAXXGSR-DFQSSKMNSA-N
XLogP4.03
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 ≤ 54.03
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,9R,10R)-16-(3-methylbut-2-enyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol?
The IUPAC name of (1R,9R,10R)-16-(3-methylbut-2-enyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol (CID 15177917) is (1R,9R,10R)-16-(3-methylbut-2-enyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol.
What is the SMILES notation for (1R,9R,10R)-16-(3-methylbut-2-enyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol?
The canonical SMILES for (1R,9R,10R)-16-(3-methylbut-2-enyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol is CC(C)=CCN1CC[C@]23CCC[C@H]2[C@H]1Cc1ccc(O)cc13.
What is the InChIKey of (1R,9R,10R)-16-(3-methylbut-2-enyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol?
The InChIKey is WFAJRFMBAXXGSR-DFQSSKMNSA-N. The full InChI is InChI=1S/C20H27NO/c1-14(2)7-10-21-11-9-20-8-3-4-17(20)19(21)12-15-5-6-16(22)13-18(15)20/h5-7,13,17,19,22H,3-4,8-12H2,1-2H3/t17-,19+,20+/m0/s1.
What are the key properties of (1R,9R,10R)-16-(3-methylbut-2-enyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol?
(1R,9R,10R)-16-(3-methylbut-2-enyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol has a molecular weight of 297.44 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-16-(3-methylbut-2-enyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 15177917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).