[(4R,5S,6S)-10-pentyl-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-en-5-yl]methanol

C15H27N3O — CID 126541910

IUPAC[(4R,5S,6S)-10-pentyl-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-en-5-yl]methanol
SMILESCCCCCN1NNC2=C1CC[C@@H]1[C@@H](CO)[C@@H]1CC2
InChIInChI=1S/C15H27N3O/c1-2-3-4-9-18-15-8-6-12-11(13(12)10-19)5-7-14(15)16-17-18/h11-13,16-17,19H,2-10H2,1H3/t11-,12+,13+/m1/s1
InChIKeyDMTIBBCXHCMXAV-AGIUHOORSA-N
MW265.40 g/mol
LogP2.14
Rot. Bonds5

About [(4R,5S,6S)-10-pentyl-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-en-5-yl]methanol

[(4R,5S,6S)-10-pentyl-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-en-5-yl]methanol (PubChem CID 126541910) has the molecular formula C15H27N3O and a molecular weight of 265.40 g/mol. Its IUPAC name is [(4R,5S,6S)-10-pentyl-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-en-5-yl]methanol.

Molecular Properties

Compound Name[(4R,5S,6S)-10-pentyl-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-en-5-yl]methanol
PubChem CID126541910
Molecular FormulaC15H27N3O
Molecular Weight265.40 g/mol
Exact Mass265.22
IUPAC Name[(4R,5S,6S)-10-pentyl-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-en-5-yl]methanol
SMILESCCCCCN1NNC2=C1CC[C@@H]1[C@@H](CO)[C@@H]1CC2
InChIInChI=1S/C15H27N3O/c1-2-3-4-9-18-15-8-6-12-11(13(12)10-19)5-7-14(15)16-17-18/h11-13,16-17,19H,2-10H2,1H3/t11-,12+,13+/m1/s1
InChIKeyDMTIBBCXHCMXAV-AGIUHOORSA-N
XLogP2.14
TPSA47.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R,5S,6S)-10-pentyl-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-en-5-yl]methanol?
The IUPAC name of [(4R,5S,6S)-10-pentyl-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-en-5-yl]methanol (CID 126541910) is [(4R,5S,6S)-10-pentyl-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-en-5-yl]methanol.
What is the SMILES notation for [(4R,5S,6S)-10-pentyl-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-en-5-yl]methanol?
The canonical SMILES for [(4R,5S,6S)-10-pentyl-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-en-5-yl]methanol is CCCCCN1NNC2=C1CC[C@@H]1[C@@H](CO)[C@@H]1CC2.
What is the InChIKey of [(4R,5S,6S)-10-pentyl-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-en-5-yl]methanol?
The InChIKey is DMTIBBCXHCMXAV-AGIUHOORSA-N. The full InChI is InChI=1S/C15H27N3O/c1-2-3-4-9-18-15-8-6-12-11(13(12)10-19)5-7-14(15)16-17-18/h11-13,16-17,19H,2-10H2,1H3/t11-,12+,13+/m1/s1.
What are the key properties of [(4R,5S,6S)-10-pentyl-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-en-5-yl]methanol?
[(4R,5S,6S)-10-pentyl-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-en-5-yl]methanol has a molecular weight of 265.40 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S,6S)-10-pentyl-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-en-5-yl]methanol is sourced from PubChem (CID 126541910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).