tert-butyl 5-[6-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-pyridin-3-ylindazole-1-carboxylate

C29H27N5O4 — CID 166914164

IUPACtert-butyl 5-[6-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-pyridin-3-ylindazole-1-carboxylate
SMILESC=C(C=O)CN1Cc2c(cc(N)cc2-c2ccc3c(c2)c(-c2cccnc2)nn3C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C29H27N5O4/c1-17(16-35)14-33-15-24-21(11-20(30)12-22(24)27(33)36)18-7-8-25-23(10-18)26(19-6-5-9-31-13-19)32-34(25)28(37)38-29(2,3)4/h5-13,16H,1,14-15,30H2,2-4H3
InChIKeyWPZMYLVRSIGXKH-UHFFFAOYSA-N
MW509.57 g/mol
LogP4.84
Rot. Bonds5

About tert-butyl 5-[6-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-pyridin-3-ylindazole-1-carboxylate

tert-butyl 5-[6-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-pyridin-3-ylindazole-1-carboxylate (PubChem CID 166914164) has the molecular formula C29H27N5O4 and a molecular weight of 509.57 g/mol. Its IUPAC name is tert-butyl 5-[6-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-pyridin-3-ylindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[6-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-pyridin-3-ylindazole-1-carboxylate
PubChem CID166914164
Molecular FormulaC29H27N5O4
Molecular Weight509.57 g/mol
Exact Mass509.21
IUPAC Nametert-butyl 5-[6-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-pyridin-3-ylindazole-1-carboxylate
SMILESC=C(C=O)CN1Cc2c(cc(N)cc2-c2ccc3c(c2)c(-c2cccnc2)nn3C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C29H27N5O4/c1-17(16-35)14-33-15-24-21(11-20(30)12-22(24)27(33)36)18-7-8-25-23(10-18)26(19-6-5-9-31-13-19)32-34(25)28(37)38-29(2,3)4/h5-13,16H,1,14-15,30H2,2-4H3
InChIKeyWPZMYLVRSIGXKH-UHFFFAOYSA-N
XLogP4.84
TPSA120.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-(1-oxo-2-prop-2-enoyl-3H-isoindol-4-yl)-3-pyridin-3-ylindazole-1-carboxylate
CID 162528831
2-[[5-amino-7-[4-methyl-3-(1-pyridin-3-ylethenyl)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enal;methanamine
CID 162528744
tert-butyl 3-methyl-5-[6-(methylamino)-2-(2-methylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]indazole-1-carboxylate;formamide
CID 162529414
tert-butyl 3-(3-carbamoylphenyl)-5-methylindazole-1-carboxylate
CID 155410624
tert-butyl 5-[2-[2-[(2,4-dimethoxyphenyl)methylcarbamoyl]prop-2-enyl]-1-oxo-3H-isoindol-4-yl]-3-phenylindazole-1-carboxylate
CID 162529390
tert-butyl 4-[3-[7-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]pyrazole-1-carboxylate;methanamine
CID 162528786
tert-butyl 5-bromo-3-pyridin-4-ylindazole-1-carboxylate
CID 67517467
tert-butyl 6-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate
CID 162529314
tert-butyl 4-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58913408
(Z)-2-[[4-amino-3-oxo-7-(3-pyridin-3-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]but-2-enenitrile
CID 162529431
tert-butyl piperidine-1-carboxylate;pyridin-3-amine
CID 172593579
tert-butyl 3-[4-(hydroxymethyl)phenyl]indazole-1-carboxylate
CID 67059747

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[6-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-pyridin-3-ylindazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[6-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-pyridin-3-ylindazole-1-carboxylate (CID 166914164) is tert-butyl 5-[6-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-pyridin-3-ylindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[6-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-pyridin-3-ylindazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[6-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-pyridin-3-ylindazole-1-carboxylate is C=C(C=O)CN1Cc2c(cc(N)cc2-c2ccc3c(c2)c(-c2cccnc2)nn3C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 5-[6-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-pyridin-3-ylindazole-1-carboxylate?
The InChIKey is WPZMYLVRSIGXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O4/c1-17(16-35)14-33-15-24-21(11-20(30)12-22(24)27(33)36)18-7-8-25-23(10-18)26(19-6-5-9-31-13-19)32-34(25)28(37)38-29(2,3)4/h5-13,16H,1,14-15,30H2,2-4H3.
What are the key properties of tert-butyl 5-[6-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-pyridin-3-ylindazole-1-carboxylate?
tert-butyl 5-[6-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-pyridin-3-ylindazole-1-carboxylate has a molecular weight of 509.57 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[6-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-pyridin-3-ylindazole-1-carboxylate is sourced from PubChem (CID 166914164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).