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

C21H39N3 — CID 71595965

IUPAC(1R,4S,6R,10S)-6,10-bis(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](CCCC(C)C)NC(=N1)N32
InChIInChI=1S/C21H39N3/c1-15(2)7-5-9-17-13-19-11-12-20-14-18(10-6-8-16(3)4)23-21(22-17)24(19)20/h15-20H,5-14H2,1-4H3,(H,22,23)/t17-,18+,19+,20-
InChIKeyGSJKPBOBPBUEJE-JVSBHGNQSA-N
MW333.56 g/mol
LogP4.96
Rot. Bonds8

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

(1R,4S,6R,10S)-6,10-bis(4-methylpentyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene (PubChem CID 71595965) has the molecular formula C21H39N3 and a molecular weight of 333.56 g/mol. Its IUPAC name is (1R,4S,6R,10S)-6,10-bis(4-methylpentyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene.

Molecular Properties

Compound Name(1R,4S,6R,10S)-6,10-bis(4-methylpentyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
PubChem CID71595965
Molecular FormulaC21H39N3
Molecular Weight333.56 g/mol
Exact Mass333.31
IUPAC Name(1R,4S,6R,10S)-6,10-bis(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](CCCC(C)C)NC(=N1)N32
InChIInChI=1S/C21H39N3/c1-15(2)7-5-9-17-13-19-11-12-20-14-18(10-6-8-16(3)4)23-21(22-17)24(19)20/h15-20H,5-14H2,1-4H3,(H,22,23)/t17-,18+,19+,20-
InChIKeyGSJKPBOBPBUEJE-JVSBHGNQSA-N
XLogP4.96
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.56
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Batzelladine K
CID 49765265
(1R,4S,6R,10S)-6,10-dibutyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71595964
10-Methyl-6-(4-methylpentyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71595969
10-Methyl-6-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71595996
(1R,4S,6R,10S)-6,10-di(nonyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71596180
10-Methyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71596181
(1R,4S,6R,10S)-6,10-dipentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71596519
(1R,4S,6R,10S)-10-methyl-6-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 11034097
(1R,4S,6R,10S)-6,10-bis(2-cyclopropylethyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71653097
(1R,4S,6R,10S)-6-butyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71653393
(1R,4S,6R,10S)-10-methyl-6-(4-methylpentyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71653394
(1R,4S,6R,10S)-6-(2-cyclopropylethyl)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71653671

Frequently Asked Questions

What is the IUPAC name of (1R,4S,6R,10S)-6,10-bis(4-methylpentyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
The IUPAC name of (1R,4S,6R,10S)-6,10-bis(4-methylpentyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene (CID 71595965) is (1R,4S,6R,10S)-6,10-bis(4-methylpentyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene.
What is the SMILES notation for (1R,4S,6R,10S)-6,10-bis(4-methylpentyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
The canonical SMILES for (1R,4S,6R,10S)-6,10-bis(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](CCCC(C)C)NC(=N1)N32.
What is the InChIKey of (1R,4S,6R,10S)-6,10-bis(4-methylpentyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
The InChIKey is GSJKPBOBPBUEJE-JVSBHGNQSA-N. The full InChI is InChI=1S/C21H39N3/c1-15(2)7-5-9-17-13-19-11-12-20-14-18(10-6-8-16(3)4)23-21(22-17)24(19)20/h15-20H,5-14H2,1-4H3,(H,22,23)/t17-,18+,19+,20-.
What are the key properties of (1R,4S,6R,10S)-6,10-bis(4-methylpentyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
(1R,4S,6R,10S)-6,10-bis(4-methylpentyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene has a molecular weight of 333.56 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6R,10S)-6,10-bis(4-methylpentyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene is sourced from PubChem (CID 71595965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).