N-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide

C27H32N2O4 — CID 10321440

IUPACN-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide
SMILESO=C(NC1C2CN(CCc3ccc4c(c3)OCO4)CC21)C(O)(c1ccccc1)C1CCCC1
InChIInChI=1S/C27H32N2O4/c30-26(27(31,20-8-4-5-9-20)19-6-2-1-3-7-19)28-25-21-15-29(16-22(21)25)13-12-18-10-11-23-24(14-18)33-17-32-23/h1-3,6-7,10-11,14,20-22,25,31H,4-5,8-9,12-13,15-17H2,(H,28,30)
InChIKeyCWHYVJWMHYDVMM-UHFFFAOYSA-N
MW448.56 g/mol
LogP3.08
Rot. Bonds7

About N-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide

N-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide (PubChem CID 10321440) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is N-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide.

Molecular Properties

Compound NameN-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide
PubChem CID10321440
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC NameN-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide
SMILESO=C(NC1C2CN(CCc3ccc4c(c3)OCO4)CC21)C(O)(c1ccccc1)C1CCCC1
InChIInChI=1S/C27H32N2O4/c30-26(27(31,20-8-4-5-9-20)19-6-2-1-3-7-19)28-25-21-15-29(16-22(21)25)13-12-18-10-11-23-24(14-18)33-17-32-23/h1-3,6-7,10-11,14,20-22,25,31H,4-5,8-9,12-13,15-17H2,(H,28,30)
InChIKeyCWHYVJWMHYDVMM-UHFFFAOYSA-N
XLogP3.08
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide?
The IUPAC name of N-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide (CID 10321440) is N-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide.
What is the SMILES notation for N-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide?
The canonical SMILES for N-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide is O=C(NC1C2CN(CCc3ccc4c(c3)OCO4)CC21)C(O)(c1ccccc1)C1CCCC1.
What is the InChIKey of N-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide?
The InChIKey is CWHYVJWMHYDVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c30-26(27(31,20-8-4-5-9-20)19-6-2-1-3-7-19)28-25-21-15-29(16-22(21)25)13-12-18-10-11-23-24(14-18)33-17-32-23/h1-3,6-7,10-11,14,20-22,25,31H,4-5,8-9,12-13,15-17H2,(H,28,30).
What are the key properties of N-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide?
N-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide has a molecular weight of 448.56 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide is sourced from PubChem (CID 10321440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).