(1R,2S,9R,10R)-3-(2-methylpropyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene

C19H32N2 — CID 118712525

IUPAC(1R,2S,9R,10R)-3-(2-methylpropyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
SMILESCC(C)CN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C19H32N2/c1-14(2)12-21-9-5-6-15-10-16-11-17(19(15)21)13-20-8-4-3-7-18(16)20/h10,14,16-19H,3-9,11-13H2,1-2H3/t16-,17+,18+,19+/m0/s1
InChIKeyAJOIBIIICFESCC-WJFTUGDTSA-N
MW288.48 g/mol
LogP3.54
Rot. Bonds2

About (1R,2S,9R,10R)-3-(2-methylpropyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene

(1R,2S,9R,10R)-3-(2-methylpropyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene (PubChem CID 118712525) has the molecular formula C19H32N2 and a molecular weight of 288.48 g/mol. Its IUPAC name is (1R,2S,9R,10R)-3-(2-methylpropyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene.

Molecular Properties

Compound Name(1R,2S,9R,10R)-3-(2-methylpropyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
PubChem CID118712525
Molecular FormulaC19H32N2
Molecular Weight288.48 g/mol
Exact Mass288.26
IUPAC Name(1R,2S,9R,10R)-3-(2-methylpropyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
SMILESCC(C)CN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C19H32N2/c1-14(2)12-21-9-5-6-15-10-16-11-17(19(15)21)13-20-8-4-3-7-18(16)20/h10,14,16-19H,3-9,11-13H2,1-2H3/t16-,17+,18+,19+/m0/s1
InChIKeyAJOIBIIICFESCC-WJFTUGDTSA-N
XLogP3.54
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.48
LogP ≤ 53.54
H-Bond Donors ≤ 50
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,2S,9R,10R)-3-(2-methylpropyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene?
The IUPAC name of (1R,2S,9R,10R)-3-(2-methylpropyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene (CID 118712525) is (1R,2S,9R,10R)-3-(2-methylpropyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene.
What is the SMILES notation for (1R,2S,9R,10R)-3-(2-methylpropyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene?
The canonical SMILES for (1R,2S,9R,10R)-3-(2-methylpropyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene is CC(C)CN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21.
What is the InChIKey of (1R,2S,9R,10R)-3-(2-methylpropyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene?
The InChIKey is AJOIBIIICFESCC-WJFTUGDTSA-N. The full InChI is InChI=1S/C19H32N2/c1-14(2)12-21-9-5-6-15-10-16-11-17(19(15)21)13-20-8-4-3-7-18(16)20/h10,14,16-19H,3-9,11-13H2,1-2H3/t16-,17+,18+,19+/m0/s1.
What are the key properties of (1R,2S,9R,10R)-3-(2-methylpropyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene?
(1R,2S,9R,10R)-3-(2-methylpropyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene has a molecular weight of 288.48 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9R,10R)-3-(2-methylpropyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene is sourced from PubChem (CID 118712525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).