[(6R)-7-[(3S)-5-(hydroxymethyl)piperidin-3-yl]-2,12-diazatricyclo[6.3.1.01,6]dodec-7-en-3-yl]methanol

C17H29N3O2 — CID 176569122

IUPAC[(6R)-7-[(3S)-5-(hydroxymethyl)piperidin-3-yl]-2,12-diazatricyclo[6.3.1.01,6]dodec-7-en-3-yl]methanol
SMILESOCC1CNC[C@H](C2=C3CCCC4(N3)NC(CO)CC[C@H]24)C1
InChIInChI=1S/C17H29N3O2/c21-9-11-6-12(8-18-7-11)16-14-4-3-13(10-22)19-17(14)5-1-2-15(16)20-17/h11-14,18-22H,1-10H2/t11?,12-,13?,14-,17?/m1/s1
InChIKeyMKFLTZPLGUYKGL-APWDFAHISA-N
MW307.44 g/mol
LogP0.30
Rot. Bonds3

About [(6R)-7-[(3S)-5-(hydroxymethyl)piperidin-3-yl]-2,12-diazatricyclo[6.3.1.01,6]dodec-7-en-3-yl]methanol

[(6R)-7-[(3S)-5-(hydroxymethyl)piperidin-3-yl]-2,12-diazatricyclo[6.3.1.01,6]dodec-7-en-3-yl]methanol (PubChem CID 176569122) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is [(6R)-7-[(3S)-5-(hydroxymethyl)piperidin-3-yl]-2,12-diazatricyclo[6.3.1.01,6]dodec-7-en-3-yl]methanol.

Molecular Properties

Compound Name[(6R)-7-[(3S)-5-(hydroxymethyl)piperidin-3-yl]-2,12-diazatricyclo[6.3.1.01,6]dodec-7-en-3-yl]methanol
PubChem CID176569122
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name[(6R)-7-[(3S)-5-(hydroxymethyl)piperidin-3-yl]-2,12-diazatricyclo[6.3.1.01,6]dodec-7-en-3-yl]methanol
SMILESOCC1CNC[C@H](C2=C3CCCC4(N3)NC(CO)CC[C@H]24)C1
InChIInChI=1S/C17H29N3O2/c21-9-11-6-12(8-18-7-11)16-14-4-3-13(10-22)19-17(14)5-1-2-15(16)20-17/h11-14,18-22H,1-10H2/t11?,12-,13?,14-,17?/m1/s1
InChIKeyMKFLTZPLGUYKGL-APWDFAHISA-N
XLogP0.30
TPSA76.55 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 50.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(6R)-7-[(3S)-5-(hydroxymethyl)piperidin-3-yl]-2,12-diazatricyclo[6.3.1.01,6]dodec-7-en-3-yl]methanol?
The IUPAC name of [(6R)-7-[(3S)-5-(hydroxymethyl)piperidin-3-yl]-2,12-diazatricyclo[6.3.1.01,6]dodec-7-en-3-yl]methanol (CID 176569122) is [(6R)-7-[(3S)-5-(hydroxymethyl)piperidin-3-yl]-2,12-diazatricyclo[6.3.1.01,6]dodec-7-en-3-yl]methanol.
What is the SMILES notation for [(6R)-7-[(3S)-5-(hydroxymethyl)piperidin-3-yl]-2,12-diazatricyclo[6.3.1.01,6]dodec-7-en-3-yl]methanol?
The canonical SMILES for [(6R)-7-[(3S)-5-(hydroxymethyl)piperidin-3-yl]-2,12-diazatricyclo[6.3.1.01,6]dodec-7-en-3-yl]methanol is OCC1CNC[C@H](C2=C3CCCC4(N3)NC(CO)CC[C@H]24)C1.
What is the InChIKey of [(6R)-7-[(3S)-5-(hydroxymethyl)piperidin-3-yl]-2,12-diazatricyclo[6.3.1.01,6]dodec-7-en-3-yl]methanol?
The InChIKey is MKFLTZPLGUYKGL-APWDFAHISA-N. The full InChI is InChI=1S/C17H29N3O2/c21-9-11-6-12(8-18-7-11)16-14-4-3-13(10-22)19-17(14)5-1-2-15(16)20-17/h11-14,18-22H,1-10H2/t11?,12-,13?,14-,17?/m1/s1.
What are the key properties of [(6R)-7-[(3S)-5-(hydroxymethyl)piperidin-3-yl]-2,12-diazatricyclo[6.3.1.01,6]dodec-7-en-3-yl]methanol?
[(6R)-7-[(3S)-5-(hydroxymethyl)piperidin-3-yl]-2,12-diazatricyclo[6.3.1.01,6]dodec-7-en-3-yl]methanol has a molecular weight of 307.44 g/mol, XLogP of 0.30, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-7-[(3S)-5-(hydroxymethyl)piperidin-3-yl]-2,12-diazatricyclo[6.3.1.01,6]dodec-7-en-3-yl]methanol is sourced from PubChem (CID 176569122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).