N-[(1S,5R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3,3,3-triphenylpropanamide

C35H34N2O3 — CID 10437036

IUPACN-[(1S,5R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3,3,3-triphenylpropanamide
SMILESO=C(CC(c1ccccc1)(c1ccccc1)c1ccccc1)NC1[C@H]2CN(CCc3ccc4c(c3)OCO4)C[C@@H]12
InChIInChI=1S/C35H34N2O3/c38-33(36-34-29-22-37(23-30(29)34)19-18-25-16-17-31-32(20-25)40-24-39-31)21-35(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-17,20,29-30,34H,18-19,21-24H2,(H,36,38)/t29-,30+,34?
InChIKeyNXOAFQQKBUWPHU-PXWABBFCSA-N
MW530.67 g/mol
LogP5.43
Rot. Bonds9

About N-[(1S,5R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3,3,3-triphenylpropanamide

N-[(1S,5R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3,3,3-triphenylpropanamide (PubChem CID 10437036) has the molecular formula C35H34N2O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is N-[(1S,5R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3,3,3-triphenylpropanamide.

Molecular Properties

Compound NameN-[(1S,5R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3,3,3-triphenylpropanamide
PubChem CID10437036
Molecular FormulaC35H34N2O3
Molecular Weight530.67 g/mol
Exact Mass530.26
IUPAC NameN-[(1S,5R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3,3,3-triphenylpropanamide
SMILESO=C(CC(c1ccccc1)(c1ccccc1)c1ccccc1)NC1[C@H]2CN(CCc3ccc4c(c3)OCO4)C[C@@H]12
InChIInChI=1S/C35H34N2O3/c38-33(36-34-29-22-37(23-30(29)34)19-18-25-16-17-31-32(20-25)40-24-39-31)21-35(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-17,20,29-30,34H,18-19,21-24H2,(H,36,38)/t29-,30+,34?
InChIKeyNXOAFQQKBUWPHU-PXWABBFCSA-N
XLogP5.43
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

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
2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylbutanamide
CID 25118953
3-(1,3-benzodioxol-5-yl)-N-(1,1-diphenylethyl)propanamide
CID 56522758
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2,2-triphenylacetamide
CID 11774905
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-4-ol
CID 82480573
1,4-bis[2-(1,3-benzodioxol-5-yl)ethyl]piperazine
CID 137450994
2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 19746811
3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-3-azabicyclo[3.2.1]octane
CID 68972233
(3R)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94032947
3-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-3-azoniabicyclo[3.1.0]hexan-6-yl]-2,2-diphenylpropanamide iodide
CID 25117523
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine
CID 12816916
2-(1,3-benzodioxol-5-yl)-N-(1-propylpiperidin-4-yl)acetamide
CID 86822757

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3,3,3-triphenylpropanamide?
The IUPAC name of N-[(1S,5R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3,3,3-triphenylpropanamide (CID 10437036) is N-[(1S,5R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3,3,3-triphenylpropanamide.
What is the SMILES notation for N-[(1S,5R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3,3,3-triphenylpropanamide?
The canonical SMILES for N-[(1S,5R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3,3,3-triphenylpropanamide is O=C(CC(c1ccccc1)(c1ccccc1)c1ccccc1)NC1[C@H]2CN(CCc3ccc4c(c3)OCO4)C[C@@H]12.
What is the InChIKey of N-[(1S,5R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3,3,3-triphenylpropanamide?
The InChIKey is NXOAFQQKBUWPHU-PXWABBFCSA-N. The full InChI is InChI=1S/C35H34N2O3/c38-33(36-34-29-22-37(23-30(29)34)19-18-25-16-17-31-32(20-25)40-24-39-31)21-35(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-17,20,29-30,34H,18-19,21-24H2,(H,36,38)/t29-,30+,34?.
What are the key properties of N-[(1S,5R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3,3,3-triphenylpropanamide?
N-[(1S,5R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3,3,3-triphenylpropanamide has a molecular weight of 530.67 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3,3,3-triphenylpropanamide is sourced from PubChem (CID 10437036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).