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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Related Compounds

Kw-2449
CID 11427553
3-[5-(Piperidin-1-Ylmethyl)-1h-Indol-2-Yl]-6-(1h-Pyrazol-4-Yl)quinolin-2(1h)-One
CID 11690363
3-(1H-indazol-3-yl)-5-(prop-2-enoylamino)-N-prop-2-ynyl-benzamide
CID 154700546
Indenopyrazole 5k
CID 5329614
N-[4-(3-amino-1H-indazol-4-yl)phenyl]benzamide
CID 16125109
1,4-Dihydro-1'-(1H-indazol-5-ylcarbonyl)-1-(1-methylethyl)spiro(5H-indazole-5,4'-piperidin)-7(6H)-one
CID 52934178
5-[2,3-bis(fluoranyl)phenyl]-~{N}-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1~{H}-indazole-3-carboxamide
CID 71680628
2-[1'-(1~{H}-indazol-5-ylcarbonyl)-4-methyl-2-oxidanylidene-spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide
CID 130301863
N-methyl-3-[5-(morpholin-4-ylmethyl)-1H-indol-2-yl]-1H-indazole-6-carboxamide
CID 135559057
3-(Indol-2-yl)indazole 10
CID 135559058
(2'S,3R)-2'-[3-[(E)-2-[4-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 56960132
(2'S,3R)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methylspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 58486136

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).