N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N-methyl-2,2-diphenylacetamide;(Z)-but-2-enedioic acid

C25H28N2O6 — CID 11641003

IUPACN-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N-methyl-2,2-diphenylacetamide;(Z)-but-2-enedioic acid
SMILESCN(CC1[C@H]2CNC[C@@H]12)C(=O)C(O)(c1ccccc1)c1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H24N2O2.C4H4O4/c1-23(14-19-17-12-22-13-18(17)19)20(24)21(25,15-8-4-2-5-9-15)16-10-6-3-7-11-16;5-3(6)1-2-4(7)8/h2-11,17-19,22,25H,12-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t17-,18+,19?;
InChIKeyMQJMUKVSGISNNR-BQGCJARJSA-N
MW452.51 g/mol
LogP1.56
Rot. Bonds7

About N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N-methyl-2,2-diphenylacetamide;(Z)-but-2-enedioic acid

N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N-methyl-2,2-diphenylacetamide;(Z)-but-2-enedioic acid (PubChem CID 11641003) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N-methyl-2,2-diphenylacetamide;(Z)-but-2-enedioic acid.

Molecular Properties

Compound NameN-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N-methyl-2,2-diphenylacetamide;(Z)-but-2-enedioic acid
PubChem CID11641003
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC NameN-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N-methyl-2,2-diphenylacetamide;(Z)-but-2-enedioic acid
SMILESCN(CC1[C@H]2CNC[C@@H]12)C(=O)C(O)(c1ccccc1)c1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H24N2O2.C4H4O4/c1-23(14-19-17-12-22-13-18(17)19)20(24)21(25,15-8-4-2-5-9-15)16-10-6-3-7-11-16;5-3(6)1-2-4(7)8/h2-11,17-19,22,25H,12-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t17-,18+,19?;
InChIKeyMQJMUKVSGISNNR-BQGCJARJSA-N
XLogP1.56
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N-methyl-2,2-diphenylacetamide;(Z)-but-2-enedioic acid with MolForge

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Related Compounds

(2S)-N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N-methyl-2-(4-methylphenyl)-2-phenylacetamide
CID 11360090
(2S)-N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N,3-dimethyl-2-phenylbutanamide
CID 11233062
N-(cyclopropylmethyl)-2-hydroxy-N-methyl-2,2-diphenylacetamide
CID 110901041
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-2,2-diphenylacetate;butanoic acid
CID 11640190
N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-2-hydroxy-3-methyl-2-phenylbutanamide;hydrochloride
CID 11544365
N-(3-azabicyclo[3.1.0]hexan-6-yl)-2-methyl-2-phenylpropanamide
CID 43594425
[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 11551423
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-3-methyl-2-phenylbutanoate;butanedioic acid
CID 11640101
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 3-ethyl-2-hydroxy-2-phenylpentanoate;nitric acid
CID 11545379
2-hydroxy-N-[2-(2-hydroxypyrrolidin-1-yl)-3-methylbutyl]-N-methyl-2,2-diphenylacetamide
CID 19439910
2-hydroxy-2,2-diphenyl-N-(piperidin-4-ylmethyl)acetamide
CID 10403987
N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 166366100

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N-methyl-2,2-diphenylacetamide;(Z)-but-2-enedioic acid?
The IUPAC name of N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N-methyl-2,2-diphenylacetamide;(Z)-but-2-enedioic acid (CID 11641003) is N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N-methyl-2,2-diphenylacetamide;(Z)-but-2-enedioic acid.
What is the SMILES notation for N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N-methyl-2,2-diphenylacetamide;(Z)-but-2-enedioic acid?
The canonical SMILES for N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N-methyl-2,2-diphenylacetamide;(Z)-but-2-enedioic acid is CN(CC1[C@H]2CNC[C@@H]12)C(=O)C(O)(c1ccccc1)c1ccccc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N-methyl-2,2-diphenylacetamide;(Z)-but-2-enedioic acid?
The InChIKey is MQJMUKVSGISNNR-BQGCJARJSA-N. The full InChI is InChI=1S/C21H24N2O2.C4H4O4/c1-23(14-19-17-12-22-13-18(17)19)20(24)21(25,15-8-4-2-5-9-15)16-10-6-3-7-11-16;5-3(6)1-2-4(7)8/h2-11,17-19,22,25H,12-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t17-,18+,19?;.
What are the key properties of N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N-methyl-2,2-diphenylacetamide;(Z)-but-2-enedioic acid?
N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N-methyl-2,2-diphenylacetamide;(Z)-but-2-enedioic acid has a molecular weight of 452.51 g/mol, XLogP of 1.56, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N-methyl-2,2-diphenylacetamide;(Z)-but-2-enedioic acid is sourced from PubChem (CID 11641003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).