2-[[7-(3-methyl-2H-indazol-5-yl)-5-[(1-methylpiperidin-4-yl)amino]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide

C26H30N6O2 — CID 162529445

IUPAC2-[[7-(3-methyl-2H-indazol-5-yl)-5-[(1-methylpiperidin-4-yl)amino]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide
SMILESC=C(CN1Cc2c(cc(NC3CCN(C)CC3)cc2-c2ccc3n[nH]c(C)c3c2)C1=O)C(N)=O
InChIInChI=1S/C26H30N6O2/c1-15(25(27)33)13-32-14-23-21(17-4-5-24-20(10-17)16(2)29-30-24)11-19(12-22(23)26(32)34)28-18-6-8-31(3)9-7-18/h4-5,10-12,18,28H,1,6-9,13-14H2,2-3H3,(H2,27,33)(H,29,30)
InChIKeyYTLPVWXTWMSRRG-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.04
Rot. Bonds6

About 2-[[7-(3-methyl-2H-indazol-5-yl)-5-[(1-methylpiperidin-4-yl)amino]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide

2-[[7-(3-methyl-2H-indazol-5-yl)-5-[(1-methylpiperidin-4-yl)amino]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide (PubChem CID 162529445) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 2-[[7-(3-methyl-2H-indazol-5-yl)-5-[(1-methylpiperidin-4-yl)amino]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name2-[[7-(3-methyl-2H-indazol-5-yl)-5-[(1-methylpiperidin-4-yl)amino]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide
PubChem CID162529445
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name2-[[7-(3-methyl-2H-indazol-5-yl)-5-[(1-methylpiperidin-4-yl)amino]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide
SMILESC=C(CN1Cc2c(cc(NC3CCN(C)CC3)cc2-c2ccc3n[nH]c(C)c3c2)C1=O)C(N)=O
InChIInChI=1S/C26H30N6O2/c1-15(25(27)33)13-32-14-23-21(17-4-5-24-20(10-17)16(2)29-30-24)11-19(12-22(23)26(32)34)28-18-6-8-31(3)9-7-18/h4-5,10-12,18,28H,1,6-9,13-14H2,2-3H3,(H2,27,33)(H,29,30)
InChIKeyYTLPVWXTWMSRRG-UHFFFAOYSA-N
XLogP3.04
TPSA107.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(3-methyl-2H-indazol-5-yl)-5-[(1-methylpiperidin-4-yl)amino]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide?
The IUPAC name of 2-[[7-(3-methyl-2H-indazol-5-yl)-5-[(1-methylpiperidin-4-yl)amino]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide (CID 162529445) is 2-[[7-(3-methyl-2H-indazol-5-yl)-5-[(1-methylpiperidin-4-yl)amino]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for 2-[[7-(3-methyl-2H-indazol-5-yl)-5-[(1-methylpiperidin-4-yl)amino]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide?
The canonical SMILES for 2-[[7-(3-methyl-2H-indazol-5-yl)-5-[(1-methylpiperidin-4-yl)amino]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide is C=C(CN1Cc2c(cc(NC3CCN(C)CC3)cc2-c2ccc3n[nH]c(C)c3c2)C1=O)C(N)=O.
What is the InChIKey of 2-[[7-(3-methyl-2H-indazol-5-yl)-5-[(1-methylpiperidin-4-yl)amino]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide?
The InChIKey is YTLPVWXTWMSRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-15(25(27)33)13-32-14-23-21(17-4-5-24-20(10-17)16(2)29-30-24)11-19(12-22(23)26(32)34)28-18-6-8-31(3)9-7-18/h4-5,10-12,18,28H,1,6-9,13-14H2,2-3H3,(H2,27,33)(H,29,30).
What are the key properties of 2-[[7-(3-methyl-2H-indazol-5-yl)-5-[(1-methylpiperidin-4-yl)amino]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide?
2-[[7-(3-methyl-2H-indazol-5-yl)-5-[(1-methylpiperidin-4-yl)amino]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide has a molecular weight of 458.57 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(3-methyl-2H-indazol-5-yl)-5-[(1-methylpiperidin-4-yl)amino]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 162529445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).