(1S,9S,13S)-1,13-dimethyl-10-(3-methylbut-2-enyl)-3,5-ditritio-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

C19H27NO — CID 71717297

IUPAC(1S,9S,13S)-1,13-dimethyl-10-(3-methylbut-2-enyl)-3,5-ditritio-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILES[3H]c1cc2c(c([3H])c1O)[C@@]1(C)CCN(CC=C(C)C)[C@@H](C2)[C@H]1C
InChIInChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1/i6T,12T
InChIKeyVOKSWYLNZZRQPF-BXKNQVALSA-N
MW289.45 g/mol
LogP3.88
Rot. Bonds2

About (1S,9S,13S)-1,13-dimethyl-10-(3-methylbut-2-enyl)-3,5-ditritio-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

(1S,9S,13S)-1,13-dimethyl-10-(3-methylbut-2-enyl)-3,5-ditritio-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (PubChem CID 71717297) has the molecular formula C19H27NO and a molecular weight of 289.45 g/mol. Its IUPAC name is (1S,9S,13S)-1,13-dimethyl-10-(3-methylbut-2-enyl)-3,5-ditritio-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(1S,9S,13S)-1,13-dimethyl-10-(3-methylbut-2-enyl)-3,5-ditritio-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
PubChem CID71717297
Molecular FormulaC19H27NO
Molecular Weight289.45 g/mol
Exact Mass289.23
IUPAC Name(1S,9S,13S)-1,13-dimethyl-10-(3-methylbut-2-enyl)-3,5-ditritio-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILES[3H]c1cc2c(c([3H])c1O)[C@@]1(C)CCN(CC=C(C)C)[C@@H](C2)[C@H]1C
InChIInChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1/i6T,12T
InChIKeyVOKSWYLNZZRQPF-BXKNQVALSA-N
XLogP3.88
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.88
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 (1S,9S,13S)-1,13-dimethyl-10-(3-methylbut-2-enyl)-3,5-ditritio-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The IUPAC name of (1S,9S,13S)-1,13-dimethyl-10-(3-methylbut-2-enyl)-3,5-ditritio-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (CID 71717297) is (1S,9S,13S)-1,13-dimethyl-10-(3-methylbut-2-enyl)-3,5-ditritio-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.
What is the SMILES notation for (1S,9S,13S)-1,13-dimethyl-10-(3-methylbut-2-enyl)-3,5-ditritio-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The canonical SMILES for (1S,9S,13S)-1,13-dimethyl-10-(3-methylbut-2-enyl)-3,5-ditritio-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is [3H]c1cc2c(c([3H])c1O)[C@@]1(C)CCN(CC=C(C)C)[C@@H](C2)[C@H]1C.
What is the InChIKey of (1S,9S,13S)-1,13-dimethyl-10-(3-methylbut-2-enyl)-3,5-ditritio-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The InChIKey is VOKSWYLNZZRQPF-BXKNQVALSA-N. The full InChI is InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1/i6T,12T.
What are the key properties of (1S,9S,13S)-1,13-dimethyl-10-(3-methylbut-2-enyl)-3,5-ditritio-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
(1S,9S,13S)-1,13-dimethyl-10-(3-methylbut-2-enyl)-3,5-ditritio-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol has a molecular weight of 289.45 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,13S)-1,13-dimethyl-10-(3-methylbut-2-enyl)-3,5-ditritio-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 71717297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).