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

C19H32N2 — CID 127049831

IUPAC(1R,2S,9R,10R)-3-butyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
SMILESCCCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C19H32N2/c1-2-3-9-20-11-6-7-15-12-16-13-17(19(15)20)14-21-10-5-4-8-18(16)21/h12,16-19H,2-11,13-14H2,1H3/t16-,17+,18+,19+/m0/s1
InChIKeyDOQFBXAHHHXIGH-WJFTUGDTSA-N
MW288.48 g/mol
LogP3.68
Rot. Bonds3

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

(1R,2S,9R,10R)-3-butyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene (PubChem CID 127049831) has the molecular formula C19H32N2 and a molecular weight of 288.48 g/mol. Its IUPAC name is (1R,2S,9R,10R)-3-butyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene.

Molecular Properties

Compound Name(1R,2S,9R,10R)-3-butyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
PubChem CID127049831
Molecular FormulaC19H32N2
Molecular Weight288.48 g/mol
Exact Mass288.26
IUPAC Name(1R,2S,9R,10R)-3-butyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
SMILESCCCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C19H32N2/c1-2-3-9-20-11-6-7-15-12-16-13-17(19(15)20)14-21-10-5-4-8-18(16)21/h12,16-19H,2-11,13-14H2,1H3/t16-,17+,18+,19+/m0/s1
InChIKeyDOQFBXAHHHXIGH-WJFTUGDTSA-N
XLogP3.68
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.48
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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
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
(1R,2S,9R,10R)-3-(cyclobutylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
CID 118712527

Frequently Asked Questions

What is the IUPAC name of (1R,2S,9R,10R)-3-butyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene?
The IUPAC name of (1R,2S,9R,10R)-3-butyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene (CID 127049831) is (1R,2S,9R,10R)-3-butyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene.
What is the SMILES notation for (1R,2S,9R,10R)-3-butyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene?
The canonical SMILES for (1R,2S,9R,10R)-3-butyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene is CCCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21.
What is the InChIKey of (1R,2S,9R,10R)-3-butyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene?
The InChIKey is DOQFBXAHHHXIGH-WJFTUGDTSA-N. The full InChI is InChI=1S/C19H32N2/c1-2-3-9-20-11-6-7-15-12-16-13-17(19(15)20)14-21-10-5-4-8-18(16)21/h12,16-19H,2-11,13-14H2,1H3/t16-,17+,18+,19+/m0/s1.
What are the key properties of (1R,2S,9R,10R)-3-butyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene?
(1R,2S,9R,10R)-3-butyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene has a molecular weight of 288.48 g/mol, XLogP of 3.68, 3 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-butyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene is sourced from PubChem (CID 127049831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).