(1R,4S,6R,10S)-10-methyl-6-(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene

C16H27N3 — CID 71653534

IUPAC(1R,4S,6R,10S)-10-methyl-6-(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
SMILESCC(C)=CCC[C@@H]1C[C@@H]2CC[C@@H]3C[C@H](C)NC(=N1)N32
InChIInChI=1S/C16H27N3/c1-11(2)5-4-6-13-10-15-8-7-14-9-12(3)17-16(18-13)19(14)15/h5,12-15H,4,6-10H2,1-3H3,(H,17,18)/t12-,13+,14+,15-/m0/s1
InChIKeyHTDWIVAXBXFKBP-YJNKXOJESA-N
MW261.41 g/mol
LogP3.08
Rot. Bonds3

About (1R,4S,6R,10S)-10-methyl-6-(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene

(1R,4S,6R,10S)-10-methyl-6-(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene (PubChem CID 71653534) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is (1R,4S,6R,10S)-10-methyl-6-(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene.

Molecular Properties

Compound Name(1R,4S,6R,10S)-10-methyl-6-(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
PubChem CID71653534
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name(1R,4S,6R,10S)-10-methyl-6-(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
SMILESCC(C)=CCC[C@@H]1C[C@@H]2CC[C@@H]3C[C@H](C)NC(=N1)N32
InChIInChI=1S/C16H27N3/c1-11(2)5-4-6-13-10-15-8-7-14-9-12(3)17-16(18-13)19(14)15/h5,12-15H,4,6-10H2,1-3H3,(H,17,18)/t12-,13+,14+,15-/m0/s1
InChIKeyHTDWIVAXBXFKBP-YJNKXOJESA-N
XLogP3.08
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.08
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 (1R,4S,6R,10S)-10-methyl-6-(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
The IUPAC name of (1R,4S,6R,10S)-10-methyl-6-(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene (CID 71653534) is (1R,4S,6R,10S)-10-methyl-6-(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene.
What is the SMILES notation for (1R,4S,6R,10S)-10-methyl-6-(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
The canonical SMILES for (1R,4S,6R,10S)-10-methyl-6-(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene is CC(C)=CCC[C@@H]1C[C@@H]2CC[C@@H]3C[C@H](C)NC(=N1)N32.
What is the InChIKey of (1R,4S,6R,10S)-10-methyl-6-(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
The InChIKey is HTDWIVAXBXFKBP-YJNKXOJESA-N. The full InChI is InChI=1S/C16H27N3/c1-11(2)5-4-6-13-10-15-8-7-14-9-12(3)17-16(18-13)19(14)15/h5,12-15H,4,6-10H2,1-3H3,(H,17,18)/t12-,13+,14+,15-/m0/s1.
What are the key properties of (1R,4S,6R,10S)-10-methyl-6-(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
(1R,4S,6R,10S)-10-methyl-6-(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene has a molecular weight of 261.41 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6R,10S)-10-methyl-6-(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene is sourced from PubChem (CID 71653534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).