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

C22H37N3 — CID 71596030

IUPAC(3R,5S,9R,11S)-3,11-bis(4-methylpent-3-enyl)-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](CCC=C(C)C)NC(=N1)N32
InChIInChI=1S/C22H37N3/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/h8-9,18-21H,5-7,10-15H2,1-4H3,(H,23,24)/t18-,19+,20+,21-
InChIKeyKTDRWUVCMFBHNY-UJOPUZHASA-N
MW343.56 g/mol
LogP5.19
Rot. Bonds6

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

(3R,5S,9R,11S)-3,11-bis(4-methylpent-3-enyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene (PubChem CID 71596030) has the molecular formula C22H37N3 and a molecular weight of 343.56 g/mol. Its IUPAC name is (3R,5S,9R,11S)-3,11-bis(4-methylpent-3-enyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene.

Molecular Properties

Compound Name(3R,5S,9R,11S)-3,11-bis(4-methylpent-3-enyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
PubChem CID71596030
Molecular FormulaC22H37N3
Molecular Weight343.56 g/mol
Exact Mass343.30
IUPAC Name(3R,5S,9R,11S)-3,11-bis(4-methylpent-3-enyl)-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](CCC=C(C)C)NC(=N1)N32
InChIInChI=1S/C22H37N3/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/h8-9,18-21H,5-7,10-15H2,1-4H3,(H,23,24)/t18-,19+,20+,21-
InChIKeyKTDRWUVCMFBHNY-UJOPUZHASA-N
XLogP5.19
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.56
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,9R,11S)-3,11-bis(4-methylpent-3-enyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The IUPAC name of (3R,5S,9R,11S)-3,11-bis(4-methylpent-3-enyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene (CID 71596030) is (3R,5S,9R,11S)-3,11-bis(4-methylpent-3-enyl)-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-methylpent-3-enyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The canonical SMILES for (3R,5S,9R,11S)-3,11-bis(4-methylpent-3-enyl)-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](CCC=C(C)C)NC(=N1)N32.
What is the InChIKey of (3R,5S,9R,11S)-3,11-bis(4-methylpent-3-enyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The InChIKey is KTDRWUVCMFBHNY-UJOPUZHASA-N. The full InChI is InChI=1S/C22H37N3/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/h8-9,18-21H,5-7,10-15H2,1-4H3,(H,23,24)/t18-,19+,20+,21-.
What are the key properties of (3R,5S,9R,11S)-3,11-bis(4-methylpent-3-enyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
(3R,5S,9R,11S)-3,11-bis(4-methylpent-3-enyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene has a molecular weight of 343.56 g/mol, XLogP of 5.19, 6 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-methylpent-3-enyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene is sourced from PubChem (CID 71596030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).