6-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-(3-cyanophenyl)-1-methylindazole-4-carboxamide

C28H23N7O3 — CID 162528785

IUPAC6-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-(3-cyanophenyl)-1-methylindazole-4-carboxamide
SMILESC=C(CN1Cc2c(-c3cc(C(=O)Nc4cccc(C#N)c4)c4cnn(C)c4c3)ccc(N)c2C1=O)C(N)=O
InChIInChI=1S/C28H23N7O3/c1-15(26(31)36)13-35-14-22-19(6-7-23(30)25(22)28(35)38)17-9-20(21-12-32-34(2)24(21)10-17)27(37)33-18-5-3-4-16(8-18)11-29/h3-10,12H,1,13-14,30H2,2H3,(H2,31,36)(H,33,37)
InChIKeyQNVVBWMAFMLSSZ-UHFFFAOYSA-N
MW505.54 g/mol
LogP2.94
Rot. Bonds6

About 6-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-(3-cyanophenyl)-1-methylindazole-4-carboxamide

6-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-(3-cyanophenyl)-1-methylindazole-4-carboxamide (PubChem CID 162528785) has the molecular formula C28H23N7O3 and a molecular weight of 505.54 g/mol. Its IUPAC name is 6-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-(3-cyanophenyl)-1-methylindazole-4-carboxamide.

Molecular Properties

Compound Name6-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-(3-cyanophenyl)-1-methylindazole-4-carboxamide
PubChem CID162528785
Molecular FormulaC28H23N7O3
Molecular Weight505.54 g/mol
Exact Mass505.19
IUPAC Name6-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-(3-cyanophenyl)-1-methylindazole-4-carboxamide
SMILESC=C(CN1Cc2c(-c3cc(C(=O)Nc4cccc(C#N)c4)c4cnn(C)c4c3)ccc(N)c2C1=O)C(N)=O
InChIInChI=1S/C28H23N7O3/c1-15(26(31)36)13-35-14-22-19(6-7-23(30)25(22)28(35)38)17-9-20(21-12-32-34(2)24(21)10-17)27(37)33-18-5-3-4-16(8-18)11-29/h3-10,12H,1,13-14,30H2,2H3,(H2,31,36)(H,33,37)
InChIKeyQNVVBWMAFMLSSZ-UHFFFAOYSA-N
XLogP2.94
TPSA160.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.54
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-amino-7-(1-methyl-4-phenylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide
CID 166914331
N-[2-(2-carbamoylprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-5-yl]-4-methoxybenzamide
CID 162528955
3-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-methylbenzamide
CID 162529491
2-[[7-(4-amino-3,5-dichlorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide
CID 162528635
N-[3-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]-1-methylpyrazole-4-carboxamide
CID 162529344
N-(3-cyanophenyl)-5-(4-ethylpiperazin-1-yl)pyridine-3-carboxamide
CID 109230708
6-bromo-1-methyl-N-phenylindazole-4-carboxamide
CID 162529243
2-[[4-amino-3-oxo-7-(5H-pyrido[3,2-b]indol-8-yl)-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528788
2-[[8-(4-amino-3-fluorophenyl)-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide
CID 162528376
ethyl 5-[(3-cyanobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108738870
N-(3-cyanophenyl)-5-[4-(1,1-difluoropropyl)phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
CID 170712893
N-(3-cyanophenyl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 42160130

Frequently Asked Questions

What is the IUPAC name of 6-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-(3-cyanophenyl)-1-methylindazole-4-carboxamide?
The IUPAC name of 6-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-(3-cyanophenyl)-1-methylindazole-4-carboxamide (CID 162528785) is 6-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-(3-cyanophenyl)-1-methylindazole-4-carboxamide.
What is the SMILES notation for 6-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-(3-cyanophenyl)-1-methylindazole-4-carboxamide?
The canonical SMILES for 6-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-(3-cyanophenyl)-1-methylindazole-4-carboxamide is C=C(CN1Cc2c(-c3cc(C(=O)Nc4cccc(C#N)c4)c4cnn(C)c4c3)ccc(N)c2C1=O)C(N)=O.
What is the InChIKey of 6-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-(3-cyanophenyl)-1-methylindazole-4-carboxamide?
The InChIKey is QNVVBWMAFMLSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7O3/c1-15(26(31)36)13-35-14-22-19(6-7-23(30)25(22)28(35)38)17-9-20(21-12-32-34(2)24(21)10-17)27(37)33-18-5-3-4-16(8-18)11-29/h3-10,12H,1,13-14,30H2,2H3,(H2,31,36)(H,33,37).
What are the key properties of 6-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-(3-cyanophenyl)-1-methylindazole-4-carboxamide?
6-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-(3-cyanophenyl)-1-methylindazole-4-carboxamide has a molecular weight of 505.54 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-(3-cyanophenyl)-1-methylindazole-4-carboxamide is sourced from PubChem (CID 162528785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).