2H-benzotriazol-5-yl-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]methanone

C18H25N5O3 — CID 70721700

IUPAC2H-benzotriazol-5-yl-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1C[C@H](CO)C[C@H](CN2CCOCC2)C1
InChIInChI=1S/C18H25N5O3/c24-12-14-7-13(9-22-3-5-26-6-4-22)10-23(11-14)18(25)15-1-2-16-17(8-15)20-21-19-16/h1-2,8,13-14,24H,3-7,9-12H2,(H,19,20,21)/t13-,14-/m1/s1
InChIKeyPXGXXQPHCXPDLF-ZIAGYGMSSA-N
MW359.43 g/mol
LogP0.36
Rot. Bonds4

About 2H-benzotriazol-5-yl-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]methanone

2H-benzotriazol-5-yl-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]methanone (PubChem CID 70721700) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name2H-benzotriazol-5-yl-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
PubChem CID70721700
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name2H-benzotriazol-5-yl-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1C[C@H](CO)C[C@H](CN2CCOCC2)C1
InChIInChI=1S/C18H25N5O3/c24-12-14-7-13(9-22-3-5-26-6-4-22)10-23(11-14)18(25)15-1-2-16-17(8-15)20-21-19-16/h1-2,8,13-14,24H,3-7,9-12H2,(H,19,20,21)/t13-,14-/m1/s1
InChIKeyPXGXXQPHCXPDLF-ZIAGYGMSSA-N
XLogP0.36
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of 2H-benzotriazol-5-yl-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]methanone (CID 70721700) is 2H-benzotriazol-5-yl-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for 2H-benzotriazol-5-yl-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for 2H-benzotriazol-5-yl-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]methanone is O=C(c1ccc2n[nH]nc2c1)N1C[C@H](CO)C[C@H](CN2CCOCC2)C1.
What is the InChIKey of 2H-benzotriazol-5-yl-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is PXGXXQPHCXPDLF-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H25N5O3/c24-12-14-7-13(9-22-3-5-26-6-4-22)10-23(11-14)18(25)15-1-2-16-17(8-15)20-21-19-16/h1-2,8,13-14,24H,3-7,9-12H2,(H,19,20,21)/t13-,14-/m1/s1.
What are the key properties of 2H-benzotriazol-5-yl-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]methanone?
2H-benzotriazol-5-yl-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 359.43 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 70721700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).