[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone

C21H28N2O4 — CID 137344390

IUPAC[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone
SMILESCc1ccccc1C(=O)N1CCC(C(=O)N2CC3C(C2)C3(CO)CO)CC1
InChIInChI=1S/C21H28N2O4/c1-14-4-2-3-5-16(14)20(27)22-8-6-15(7-9-22)19(26)23-10-17-18(11-23)21(17,12-24)13-25/h2-5,15,17-18,24-25H,6-13H2,1H3
InChIKeyAKNAVNIYMXDURM-UHFFFAOYSA-N
MW372.47 g/mol
LogP0.91
Rot. Bonds4

About [6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone

[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone (PubChem CID 137344390) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is [6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone
PubChem CID137344390
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone
SMILESCc1ccccc1C(=O)N1CCC(C(=O)N2CC3C(C2)C3(CO)CO)CC1
InChIInChI=1S/C21H28N2O4/c1-14-4-2-3-5-16(14)20(27)22-8-6-15(7-9-22)19(26)23-10-17-18(11-23)21(17,12-24)13-25/h2-5,15,17-18,24-25H,6-13H2,1H3
InChIKeyAKNAVNIYMXDURM-UHFFFAOYSA-N
XLogP0.91
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone?
The IUPAC name of [6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone (CID 137344390) is [6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone.
What is the SMILES notation for [6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone?
The canonical SMILES for [6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone is Cc1ccccc1C(=O)N1CCC(C(=O)N2CC3C(C2)C3(CO)CO)CC1.
What is the InChIKey of [6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone?
The InChIKey is AKNAVNIYMXDURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-14-4-2-3-5-16(14)20(27)22-8-6-15(7-9-22)19(26)23-10-17-18(11-23)21(17,12-24)13-25/h2-5,15,17-18,24-25H,6-13H2,1H3.
What are the key properties of [6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone?
[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone has a molecular weight of 372.47 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone is sourced from PubChem (CID 137344390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).