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

C16H29N3 — CID 71653394

IUPAC(1R,4S,6R,10S)-10-methyl-6-(4-methylpentyl)-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/C16H29N3/c1-11(2)5-4-6-13-10-15-8-7-14-9-12(3)17-16(18-13)19(14)15/h11-15H,4-10H2,1-3H3,(H,17,18)/t12-,13+,14+,15-/m0/s1
InChIKeyDDUMSPRNSFRPSJ-YJNKXOJESA-N
MW263.43 g/mol
LogP3.16
Rot. Bonds4

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

(1R,4S,6R,10S)-10-methyl-6-(4-methylpentyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene (PubChem CID 71653394) has the molecular formula C16H29N3 and a molecular weight of 263.43 g/mol. Its IUPAC name is (1R,4S,6R,10S)-10-methyl-6-(4-methylpentyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene.

Molecular Properties

Compound Name(1R,4S,6R,10S)-10-methyl-6-(4-methylpentyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
PubChem CID71653394
Molecular FormulaC16H29N3
Molecular Weight263.43 g/mol
Exact Mass263.24
IUPAC Name(1R,4S,6R,10S)-10-methyl-6-(4-methylpentyl)-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/C16H29N3/c1-11(2)5-4-6-13-10-15-8-7-14-9-12(3)17-16(18-13)19(14)15/h11-15H,4-10H2,1-3H3,(H,17,18)/t12-,13+,14+,15-/m0/s1
InChIKeyDDUMSPRNSFRPSJ-YJNKXOJESA-N
XLogP3.16
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,6R,10S)-10-methyl-6-(4-methylpentyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
The IUPAC name of (1R,4S,6R,10S)-10-methyl-6-(4-methylpentyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene (CID 71653394) is (1R,4S,6R,10S)-10-methyl-6-(4-methylpentyl)-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-methylpentyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
The canonical SMILES for (1R,4S,6R,10S)-10-methyl-6-(4-methylpentyl)-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-methylpentyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
The InChIKey is DDUMSPRNSFRPSJ-YJNKXOJESA-N. The full InChI is InChI=1S/C16H29N3/c1-11(2)5-4-6-13-10-15-8-7-14-9-12(3)17-16(18-13)19(14)15/h11-15H,4-10H2,1-3H3,(H,17,18)/t12-,13+,14+,15-/m0/s1.
What are the key properties of (1R,4S,6R,10S)-10-methyl-6-(4-methylpentyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
(1R,4S,6R,10S)-10-methyl-6-(4-methylpentyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene has a molecular weight of 263.43 g/mol, XLogP of 3.16, 4 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-methylpentyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene is sourced from PubChem (CID 71653394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).