(1R,4S,6R,10S)-6,10-bis(2-cyclopropylethyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene

C19H31N3 — CID 71653097

IUPAC(1R,4S,6R,10S)-6,10-bis(2-cyclopropylethyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
SMILESC1CC1CC[C@@H]1C[C@@H]2CC[C@@H]3C[C@H](CCC4CC4)NC(=N1)N32
InChIInChI=1S/C19H31N3/c1-2-13(1)5-7-15-11-17-9-10-18-12-16(8-6-14-3-4-14)21-19(20-15)22(17)18/h13-18H,1-12H2,(H,20,21)/t15-,16+,17+,18-
InChIKeyBHSQIQWEGQVIJV-FZDBZEDMSA-N
MW301.48 g/mol
LogP3.69
Rot. Bonds6

About (1R,4S,6R,10S)-6,10-bis(2-cyclopropylethyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene

(1R,4S,6R,10S)-6,10-bis(2-cyclopropylethyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene (PubChem CID 71653097) has the molecular formula C19H31N3 and a molecular weight of 301.48 g/mol. Its IUPAC name is (1R,4S,6R,10S)-6,10-bis(2-cyclopropylethyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene.

Molecular Properties

Compound Name(1R,4S,6R,10S)-6,10-bis(2-cyclopropylethyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
PubChem CID71653097
Molecular FormulaC19H31N3
Molecular Weight301.48 g/mol
Exact Mass301.25
IUPAC Name(1R,4S,6R,10S)-6,10-bis(2-cyclopropylethyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
SMILESC1CC1CC[C@@H]1C[C@@H]2CC[C@@H]3C[C@H](CCC4CC4)NC(=N1)N32
InChIInChI=1S/C19H31N3/c1-2-13(1)5-7-15-11-17-9-10-18-12-16(8-6-14-3-4-14)21-19(20-15)22(17)18/h13-18H,1-12H2,(H,20,21)/t15-,16+,17+,18-
InChIKeyBHSQIQWEGQVIJV-FZDBZEDMSA-N
XLogP3.69
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,4S,6R,10S)-6,10-bis(2-cyclopropylethyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,4S,6R,10S)-6,10-bis(2-cyclopropylethyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
The IUPAC name of (1R,4S,6R,10S)-6,10-bis(2-cyclopropylethyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene (CID 71653097) is (1R,4S,6R,10S)-6,10-bis(2-cyclopropylethyl)-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(2-cyclopropylethyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
The canonical SMILES for (1R,4S,6R,10S)-6,10-bis(2-cyclopropylethyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene is C1CC1CC[C@@H]1C[C@@H]2CC[C@@H]3C[C@H](CCC4CC4)NC(=N1)N32.
What is the InChIKey of (1R,4S,6R,10S)-6,10-bis(2-cyclopropylethyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
The InChIKey is BHSQIQWEGQVIJV-FZDBZEDMSA-N. The full InChI is InChI=1S/C19H31N3/c1-2-13(1)5-7-15-11-17-9-10-18-12-16(8-6-14-3-4-14)21-19(20-15)22(17)18/h13-18H,1-12H2,(H,20,21)/t15-,16+,17+,18-.
What are the key properties of (1R,4S,6R,10S)-6,10-bis(2-cyclopropylethyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
(1R,4S,6R,10S)-6,10-bis(2-cyclopropylethyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene has a molecular weight of 301.48 g/mol, XLogP of 3.69, 6 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(2-cyclopropylethyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene is sourced from PubChem (CID 71653097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).