N-[(1S,5R,6R)-6-(4-cyanophenyl)-3-(3,5-dimethylphenyl)-1-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-6-yl]morpholine-4-carboxamide

C26H26N4O4 — CID 144974560

IUPACN-[(1S,5R,6R)-6-(4-cyanophenyl)-3-(3,5-dimethylphenyl)-1-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-6-yl]morpholine-4-carboxamide
SMILESCc1cc(C)cc(N2C(=O)[C@@H]3[C@](C)(C2=O)[C@]3(NC(=O)N2CCOCC2)c2ccc(C#N)cc2)c1
InChIInChI=1S/C26H26N4O4/c1-16-12-17(2)14-20(13-16)30-22(31)21-25(3,23(30)32)26(21,19-6-4-18(15-27)5-7-19)28-24(33)29-8-10-34-11-9-29/h4-7,12-14,21H,8-11H2,1-3H3,(H,28,33)/t21-,25-,26+/m1/s1
InChIKeyWNZZMIJLQCBTMK-QGDZQMKYSA-N
MW458.52 g/mol
LogP2.62
Rot. Bonds3

About N-[(1S,5R,6R)-6-(4-cyanophenyl)-3-(3,5-dimethylphenyl)-1-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-6-yl]morpholine-4-carboxamide

N-[(1S,5R,6R)-6-(4-cyanophenyl)-3-(3,5-dimethylphenyl)-1-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-6-yl]morpholine-4-carboxamide (PubChem CID 144974560) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is N-[(1S,5R,6R)-6-(4-cyanophenyl)-3-(3,5-dimethylphenyl)-1-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-6-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,5R,6R)-6-(4-cyanophenyl)-3-(3,5-dimethylphenyl)-1-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-6-yl]morpholine-4-carboxamide
PubChem CID144974560
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC NameN-[(1S,5R,6R)-6-(4-cyanophenyl)-3-(3,5-dimethylphenyl)-1-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-6-yl]morpholine-4-carboxamide
SMILESCc1cc(C)cc(N2C(=O)[C@@H]3[C@](C)(C2=O)[C@]3(NC(=O)N2CCOCC2)c2ccc(C#N)cc2)c1
InChIInChI=1S/C26H26N4O4/c1-16-12-17(2)14-20(13-16)30-22(31)21-25(3,23(30)32)26(21,19-6-4-18(15-27)5-7-19)28-24(33)29-8-10-34-11-9-29/h4-7,12-14,21H,8-11H2,1-3H3,(H,28,33)/t21-,25-,26+/m1/s1
InChIKeyWNZZMIJLQCBTMK-QGDZQMKYSA-N
XLogP2.62
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1S,5R,6R)-6-(4-cyanophenyl)-3-(3,5-dimethylphenyl)-1-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-6-yl]morpholine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R,6R)-6-(4-cyanophenyl)-3-(3,5-dimethylphenyl)-1-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-6-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(1S,5R,6R)-6-(4-cyanophenyl)-3-(3,5-dimethylphenyl)-1-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-6-yl]morpholine-4-carboxamide (CID 144974560) is N-[(1S,5R,6R)-6-(4-cyanophenyl)-3-(3,5-dimethylphenyl)-1-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-6-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(1S,5R,6R)-6-(4-cyanophenyl)-3-(3,5-dimethylphenyl)-1-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-6-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(1S,5R,6R)-6-(4-cyanophenyl)-3-(3,5-dimethylphenyl)-1-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-6-yl]morpholine-4-carboxamide is Cc1cc(C)cc(N2C(=O)[C@@H]3[C@](C)(C2=O)[C@]3(NC(=O)N2CCOCC2)c2ccc(C#N)cc2)c1.
What is the InChIKey of N-[(1S,5R,6R)-6-(4-cyanophenyl)-3-(3,5-dimethylphenyl)-1-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-6-yl]morpholine-4-carboxamide?
The InChIKey is WNZZMIJLQCBTMK-QGDZQMKYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-16-12-17(2)14-20(13-16)30-22(31)21-25(3,23(30)32)26(21,19-6-4-18(15-27)5-7-19)28-24(33)29-8-10-34-11-9-29/h4-7,12-14,21H,8-11H2,1-3H3,(H,28,33)/t21-,25-,26+/m1/s1.
What are the key properties of N-[(1S,5R,6R)-6-(4-cyanophenyl)-3-(3,5-dimethylphenyl)-1-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-6-yl]morpholine-4-carboxamide?
N-[(1S,5R,6R)-6-(4-cyanophenyl)-3-(3,5-dimethylphenyl)-1-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-6-yl]morpholine-4-carboxamide has a molecular weight of 458.52 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R,6R)-6-(4-cyanophenyl)-3-(3,5-dimethylphenyl)-1-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-6-yl]morpholine-4-carboxamide is sourced from PubChem (CID 144974560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).