2-(6-amino-3-oxo-1H-isoindol-2-yl)-N-[6-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]hexyl]-N-methyl-5-oxopentanamide

C42H48N6O4 — CID 155332015

IUPAC2-(6-amino-3-oxo-1H-isoindol-2-yl)-N-[6-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]hexyl]-N-methyl-5-oxopentanamide
SMILESCc1ccc(-c2c(C)noc2C)cc1N(CCCCCCN(C)C(=O)C(CCC=O)N1Cc2cc(N)ccc2C1=O)c1ccc(C2(C#N)CC2)cc1
InChIInChI=1S/C42H48N6O4/c1-28-11-12-31(39-29(2)45-52-30(39)3)25-38(28)47(35-16-13-33(14-17-35)42(27-43)19-20-42)22-8-6-5-7-21-46(4)41(51)37(10-9-23-49)48-26-32-24-34(44)15-18-36(32)40(48)50/h11-18,23-25,37H,5-10,19-22,26,44H2,1-4H3
InChIKeyVLETZUKFWKSNRP-UHFFFAOYSA-N
MW700.88 g/mol
LogP7.56
Rot. Bonds16

About 2-(6-amino-3-oxo-1H-isoindol-2-yl)-N-[6-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]hexyl]-N-methyl-5-oxopentanamide

2-(6-amino-3-oxo-1H-isoindol-2-yl)-N-[6-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]hexyl]-N-methyl-5-oxopentanamide (PubChem CID 155332015) has the molecular formula C42H48N6O4 and a molecular weight of 700.88 g/mol. Its IUPAC name is 2-(6-amino-3-oxo-1H-isoindol-2-yl)-N-[6-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]hexyl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-(6-amino-3-oxo-1H-isoindol-2-yl)-N-[6-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]hexyl]-N-methyl-5-oxopentanamide
PubChem CID155332015
Molecular FormulaC42H48N6O4
Molecular Weight700.88 g/mol
Exact Mass700.37
IUPAC Name2-(6-amino-3-oxo-1H-isoindol-2-yl)-N-[6-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]hexyl]-N-methyl-5-oxopentanamide
SMILESCc1ccc(-c2c(C)noc2C)cc1N(CCCCCCN(C)C(=O)C(CCC=O)N1Cc2cc(N)ccc2C1=O)c1ccc(C2(C#N)CC2)cc1
InChIInChI=1S/C42H48N6O4/c1-28-11-12-31(39-29(2)45-52-30(39)3)25-38(28)47(35-16-13-33(14-17-35)42(27-43)19-20-42)22-8-6-5-7-21-46(4)41(51)37(10-9-23-49)48-26-32-24-34(44)15-18-36(32)40(48)50/h11-18,23-25,37H,5-10,19-22,26,44H2,1-4H3
InChIKeyVLETZUKFWKSNRP-UHFFFAOYSA-N
XLogP7.56
TPSA136.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.88
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-3-oxo-1H-isoindol-2-yl)-N-[6-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]hexyl]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-(6-amino-3-oxo-1H-isoindol-2-yl)-N-[6-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]hexyl]-N-methyl-5-oxopentanamide (CID 155332015) is 2-(6-amino-3-oxo-1H-isoindol-2-yl)-N-[6-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]hexyl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-(6-amino-3-oxo-1H-isoindol-2-yl)-N-[6-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]hexyl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-(6-amino-3-oxo-1H-isoindol-2-yl)-N-[6-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]hexyl]-N-methyl-5-oxopentanamide is Cc1ccc(-c2c(C)noc2C)cc1N(CCCCCCN(C)C(=O)C(CCC=O)N1Cc2cc(N)ccc2C1=O)c1ccc(C2(C#N)CC2)cc1.
What is the InChIKey of 2-(6-amino-3-oxo-1H-isoindol-2-yl)-N-[6-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]hexyl]-N-methyl-5-oxopentanamide?
The InChIKey is VLETZUKFWKSNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N6O4/c1-28-11-12-31(39-29(2)45-52-30(39)3)25-38(28)47(35-16-13-33(14-17-35)42(27-43)19-20-42)22-8-6-5-7-21-46(4)41(51)37(10-9-23-49)48-26-32-24-34(44)15-18-36(32)40(48)50/h11-18,23-25,37H,5-10,19-22,26,44H2,1-4H3.
What are the key properties of 2-(6-amino-3-oxo-1H-isoindol-2-yl)-N-[6-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]hexyl]-N-methyl-5-oxopentanamide?
2-(6-amino-3-oxo-1H-isoindol-2-yl)-N-[6-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]hexyl]-N-methyl-5-oxopentanamide has a molecular weight of 700.88 g/mol, XLogP of 7.56, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-3-oxo-1H-isoindol-2-yl)-N-[6-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]hexyl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 155332015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).