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

C20H34N2 — CID 127048835

IUPAC(1R,2S,9R,10R)-3-pentyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
SMILESCCCCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C20H34N2/c1-2-3-5-10-21-12-7-8-16-13-17-14-18(20(16)21)15-22-11-6-4-9-19(17)22/h13,17-20H,2-12,14-15H2,1H3/t17-,18+,19+,20+/m0/s1
InChIKeyAUCIROLPUVZRPC-MTQWCTHYSA-N
MW302.51 g/mol
LogP4.07
Rot. Bonds4

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

(1R,2S,9R,10R)-3-pentyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene (PubChem CID 127048835) has the molecular formula C20H34N2 and a molecular weight of 302.51 g/mol. Its IUPAC name is (1R,2S,9R,10R)-3-pentyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene.

Molecular Properties

Compound Name(1R,2S,9R,10R)-3-pentyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
PubChem CID127048835
Molecular FormulaC20H34N2
Molecular Weight302.51 g/mol
Exact Mass302.27
IUPAC Name(1R,2S,9R,10R)-3-pentyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
SMILESCCCCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C20H34N2/c1-2-3-5-10-21-12-7-8-16-13-17-14-18(20(16)21)15-22-11-6-4-9-19(17)22/h13,17-20H,2-12,14-15H2,1H3/t17-,18+,19+,20+/m0/s1
InChIKeyAUCIROLPUVZRPC-MTQWCTHYSA-N
XLogP4.07
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.51
LogP ≤ 54.07
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'}

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

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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-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
(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-pentyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene?
The IUPAC name of (1R,2S,9R,10R)-3-pentyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene (CID 127048835) is (1R,2S,9R,10R)-3-pentyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene.
What is the SMILES notation for (1R,2S,9R,10R)-3-pentyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene?
The canonical SMILES for (1R,2S,9R,10R)-3-pentyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene is CCCCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21.
What is the InChIKey of (1R,2S,9R,10R)-3-pentyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene?
The InChIKey is AUCIROLPUVZRPC-MTQWCTHYSA-N. The full InChI is InChI=1S/C20H34N2/c1-2-3-5-10-21-12-7-8-16-13-17-14-18(20(16)21)15-22-11-6-4-9-19(17)22/h13,17-20H,2-12,14-15H2,1H3/t17-,18+,19+,20+/m0/s1.
What are the key properties of (1R,2S,9R,10R)-3-pentyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene?
(1R,2S,9R,10R)-3-pentyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene has a molecular weight of 302.51 g/mol, XLogP of 4.07, 4 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-pentyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene is sourced from PubChem (CID 127048835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).