2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone

C18H27N5O2 — CID 78081491

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone
SMILESO=C(C1CCC2NNNC2C1)N1CCCC(OCc2ccccn2)C1
InChIInChI=1S/C18H27N5O2/c24-18(13-6-7-16-17(10-13)21-22-20-16)23-9-3-5-15(11-23)25-12-14-4-1-2-8-19-14/h1-2,4,8,13,15-17,20-22H,3,5-7,9-12H2
InChIKeyMQTYFGXCVOKPMU-UHFFFAOYSA-N
MW345.45 g/mol
LogP0.74
Rot. Bonds4

About 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone

2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone (PubChem CID 78081491) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone
PubChem CID78081491
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone
SMILESO=C(C1CCC2NNNC2C1)N1CCCC(OCc2ccccn2)C1
InChIInChI=1S/C18H27N5O2/c24-18(13-6-7-16-17(10-13)21-22-20-16)23-9-3-5-15(11-23)25-12-14-4-1-2-8-19-14/h1-2,4,8,13,15-17,20-22H,3,5-7,9-12H2
InChIKeyMQTYFGXCVOKPMU-UHFFFAOYSA-N
XLogP0.74
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone (CID 78081491) is 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone is O=C(C1CCC2NNNC2C1)N1CCCC(OCc2ccccn2)C1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone?
The InChIKey is MQTYFGXCVOKPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c24-18(13-6-7-16-17(10-13)21-22-20-16)23-9-3-5-15(11-23)25-12-14-4-1-2-8-19-14/h1-2,4,8,13,15-17,20-22H,3,5-7,9-12H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone?
2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone has a molecular weight of 345.45 g/mol, XLogP of 0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone is sourced from PubChem (CID 78081491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).