(3R,5S,9R,11S)-3,11-bis(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene

C22H41N3 — CID 71596060

IUPAC(3R,5S,9R,11S)-3,11-bis(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
SMILESCC(C)CCC[C@@H]1C[C@@H]2CCC[C@@H]3C[C@H](CCCC(C)C)NC(=N1)N32
InChIInChI=1S/C22H41N3/c1-16(2)8-5-10-18-14-20-12-7-13-21-15-19(11-6-9-17(3)4)24-22(23-18)25(20)21/h16-21H,5-15H2,1-4H3,(H,23,24)/t18-,19+,20+,21-
InChIKeyHVIAFRRTEATEGQ-UJOPUZHASA-N
MW347.59 g/mol
LogP5.35
Rot. Bonds8

About (3R,5S,9R,11S)-3,11-bis(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene

(3R,5S,9R,11S)-3,11-bis(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene (PubChem CID 71596060) has the molecular formula C22H41N3 and a molecular weight of 347.59 g/mol. Its IUPAC name is (3R,5S,9R,11S)-3,11-bis(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene.

Molecular Properties

Compound Name(3R,5S,9R,11S)-3,11-bis(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
PubChem CID71596060
Molecular FormulaC22H41N3
Molecular Weight347.59 g/mol
Exact Mass347.33
IUPAC Name(3R,5S,9R,11S)-3,11-bis(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
SMILESCC(C)CCC[C@@H]1C[C@@H]2CCC[C@@H]3C[C@H](CCCC(C)C)NC(=N1)N32
InChIInChI=1S/C22H41N3/c1-16(2)8-5-10-18-14-20-12-7-13-21-15-19(11-6-9-17(3)4)24-22(23-18)25(20)21/h16-21H,5-15H2,1-4H3,(H,23,24)/t18-,19+,20+,21-
InChIKeyHVIAFRRTEATEGQ-UJOPUZHASA-N
XLogP5.35
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.59
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

11-Methyl-3-nonyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
CID 71595917
(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-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
(3R,5S,9R,11S)-3,11-dipentyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
CID 71596330
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
1-butyl-2-methyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)-3-[N'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]guanidine
CID 122500959
6-(2-ethylhexyl)-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine
CID 141373624
4-N,6-N,1,2-tetramethyl-4-N,6-N-bis(2,2,6,6-tetramethylpiperidin-4-yl)-2H-1,3,5-triazine-4,6-diamine
CID 163704433
2,3-Dimethyl-1,2,3,4,4a,5,5a,6,7,8,10,10a-dodecahydropyrido[2,3-b][1,8]naphthyridine
CID 163826978
6-Tert-butyl-1-nonan-5-yl-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidine
CID 166942214

Frequently Asked Questions

What is the IUPAC name of (3R,5S,9R,11S)-3,11-bis(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The IUPAC name of (3R,5S,9R,11S)-3,11-bis(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene (CID 71596060) is (3R,5S,9R,11S)-3,11-bis(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene.
What is the SMILES notation for (3R,5S,9R,11S)-3,11-bis(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The canonical SMILES for (3R,5S,9R,11S)-3,11-bis(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene is CC(C)CCC[C@@H]1C[C@@H]2CCC[C@@H]3C[C@H](CCCC(C)C)NC(=N1)N32.
What is the InChIKey of (3R,5S,9R,11S)-3,11-bis(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The InChIKey is HVIAFRRTEATEGQ-UJOPUZHASA-N. The full InChI is InChI=1S/C22H41N3/c1-16(2)8-5-10-18-14-20-12-7-13-21-15-19(11-6-9-17(3)4)24-22(23-18)25(20)21/h16-21H,5-15H2,1-4H3,(H,23,24)/t18-,19+,20+,21-.
What are the key properties of (3R,5S,9R,11S)-3,11-bis(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
(3R,5S,9R,11S)-3,11-bis(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene has a molecular weight of 347.59 g/mol, XLogP of 5.35, 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-bis(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene is sourced from PubChem (CID 71596060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).