(3R,5S,9R,11S)-3,11-dipentyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene

C20H37N3 — CID 71596330

IUPAC(3R,5S,9R,11S)-3,11-dipentyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
SMILESCCCCC[C@@H]1C[C@@H]2CCC[C@@H]3C[C@H](CCCCC)NC(=N1)N32
InChIInChI=1S/C20H37N3/c1-3-5-7-10-16-14-18-12-9-13-19-15-17(11-8-6-4-2)22-20(21-16)23(18)19/h16-19H,3-15H2,1-2H3,(H,21,22)/t16-,17+,18+,19-
InChIKeyYZUXNVBUYRUXFD-SEXKYXSUSA-N
MW319.54 g/mol
LogP4.86
Rot. Bonds8

About (3R,5S,9R,11S)-3,11-dipentyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene

(3R,5S,9R,11S)-3,11-dipentyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene (PubChem CID 71596330) has the molecular formula C20H37N3 and a molecular weight of 319.54 g/mol. Its IUPAC name is (3R,5S,9R,11S)-3,11-dipentyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene.

Molecular Properties

Compound Name(3R,5S,9R,11S)-3,11-dipentyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
PubChem CID71596330
Molecular FormulaC20H37N3
Molecular Weight319.54 g/mol
Exact Mass319.30
IUPAC Name(3R,5S,9R,11S)-3,11-dipentyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
SMILESCCCCC[C@@H]1C[C@@H]2CCC[C@@H]3C[C@H](CCCCC)NC(=N1)N32
InChIInChI=1S/C20H37N3/c1-3-5-7-10-16-14-18-12-9-13-19-15-17(11-8-6-4-2)22-20(21-16)23(18)19/h16-19H,3-15H2,1-2H3,(H,21,22)/t16-,17+,18+,19-
InChIKeyYZUXNVBUYRUXFD-SEXKYXSUSA-N
XLogP4.86
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.54
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,5S,9R,11S)-3,11-dipentyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene with MolForge

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Related Compounds

merobatzelladine B
CID 44195968
11-Methyl-3-nonyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
CID 71595917
(3R,5S,9R,11S)-3,11-bis(but-3-ynyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
CID 71596031
(3R,5S,9R,11S)-3,11-dibutyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
CID 71596059
(3R,5S,9R,11S)-3,11-bis(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
CID 71596060
3-But-3-ynyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
CID 71596084
(3R,5S,9R,11S)-3,11-di(nonyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
CID 71596095
11-Methyl-3-(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
CID 71596290
3-Butyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
CID 71596366
11-Methyl-3-pentyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
CID 71596425
6-butyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine
CID 66633673
1-octadecyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium
CID 126628701

Frequently Asked Questions

What is the IUPAC name of (3R,5S,9R,11S)-3,11-dipentyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The IUPAC name of (3R,5S,9R,11S)-3,11-dipentyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene (CID 71596330) is (3R,5S,9R,11S)-3,11-dipentyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene.
What is the SMILES notation for (3R,5S,9R,11S)-3,11-dipentyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The canonical SMILES for (3R,5S,9R,11S)-3,11-dipentyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene is CCCCC[C@@H]1C[C@@H]2CCC[C@@H]3C[C@H](CCCCC)NC(=N1)N32.
What is the InChIKey of (3R,5S,9R,11S)-3,11-dipentyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The InChIKey is YZUXNVBUYRUXFD-SEXKYXSUSA-N. The full InChI is InChI=1S/C20H37N3/c1-3-5-7-10-16-14-18-12-9-13-19-15-17(11-8-6-4-2)22-20(21-16)23(18)19/h16-19H,3-15H2,1-2H3,(H,21,22)/t16-,17+,18+,19-.
What are the key properties of (3R,5S,9R,11S)-3,11-dipentyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
(3R,5S,9R,11S)-3,11-dipentyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene has a molecular weight of 319.54 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,9R,11S)-3,11-dipentyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene is sourced from PubChem (CID 71596330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).