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

C21H36N2 — CID 127048173

IUPAC(1R,2S,9R,10R)-3-hexyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
SMILESCCCCCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C21H36N2/c1-2-3-4-6-11-22-13-8-9-17-14-18-15-19(21(17)22)16-23-12-7-5-10-20(18)23/h14,18-21H,2-13,15-16H2,1H3/t18-,19+,20+,21+/m0/s1
InChIKeyIXCWLWUUQCXOOT-DOIPELPJSA-N
MW316.53 g/mol
LogP4.46
Rot. Bonds5

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

(1R,2S,9R,10R)-3-hexyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene (PubChem CID 127048173) has the molecular formula C21H36N2 and a molecular weight of 316.53 g/mol. Its IUPAC name is (1R,2S,9R,10R)-3-hexyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene.

Molecular Properties

Compound Name(1R,2S,9R,10R)-3-hexyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
PubChem CID127048173
Molecular FormulaC21H36N2
Molecular Weight316.53 g/mol
Exact Mass316.29
IUPAC Name(1R,2S,9R,10R)-3-hexyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
SMILESCCCCCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C21H36N2/c1-2-3-4-6-11-22-13-8-9-17-14-18-15-19(21(17)22)16-23-12-7-5-10-20(18)23/h14,18-21H,2-13,15-16H2,1H3/t18-,19+,20+,21+/m0/s1
InChIKeyIXCWLWUUQCXOOT-DOIPELPJSA-N
XLogP4.46
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.53
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Aloperine
CID 162147
(1S,2S,9R,10R)-3,15-Diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
CID 442937
(1R,2S,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
CID 12047199
11,12-Dehydrosparteine isomer
CID 13994061
(1R,2S,9R,10R)-3-methyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
CID 10890217
(1R,2S,9R,10R)-3-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
CID 118712524
(1R,2S,9R,10R)-3-pentyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
CID 127048835
(1R,2S,9R,10R)-3-butyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
CID 127049831
1-Piperidin-2-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
CID 76419204
5,6-Didehydrosparteine
CID 160614
(1R,2S,9R,10R)-3-(2-methylpropyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
CID 118712525
(1R,2S,9R,10R)-3-(cyclopropylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
CID 118712526

Frequently Asked Questions

What is the IUPAC name of (1R,2S,9R,10R)-3-hexyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene?
The IUPAC name of (1R,2S,9R,10R)-3-hexyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene (CID 127048173) is (1R,2S,9R,10R)-3-hexyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene.
What is the SMILES notation for (1R,2S,9R,10R)-3-hexyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene?
The canonical SMILES for (1R,2S,9R,10R)-3-hexyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene is CCCCCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21.
What is the InChIKey of (1R,2S,9R,10R)-3-hexyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene?
The InChIKey is IXCWLWUUQCXOOT-DOIPELPJSA-N. The full InChI is InChI=1S/C21H36N2/c1-2-3-4-6-11-22-13-8-9-17-14-18-15-19(21(17)22)16-23-12-7-5-10-20(18)23/h14,18-21H,2-13,15-16H2,1H3/t18-,19+,20+,21+/m0/s1.
What are the key properties of (1R,2S,9R,10R)-3-hexyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene?
(1R,2S,9R,10R)-3-hexyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene has a molecular weight of 316.53 g/mol, XLogP of 4.46, 5 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-hexyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene is sourced from PubChem (CID 127048173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).