2-methyl-N-[(E)-3-(1-methylpyrrol-2-yl)-1-oxo-1-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]but-2-en-2-yl]pyrazole-3-carboxamide

C26H28N6O4 — CID 146524635

IUPAC2-methyl-N-[(E)-3-(1-methylpyrrol-2-yl)-1-oxo-1-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]but-2-en-2-yl]pyrazole-3-carboxamide
SMILESC/C(=C(\NC(=O)c1ccnn1C)C(=O)Nc1ccc2c(c1)NC(=O)C21CCOCC1)c1cccn1C
InChIInChI=1S/C26H28N6O4/c1-16(20-5-4-12-31(20)2)22(30-23(33)21-8-11-27-32(21)3)24(34)28-17-6-7-18-19(15-17)29-25(35)26(18)9-13-36-14-10-26/h4-8,11-12,15H,9-10,13-14H2,1-3H3,(H,28,34)(H,29,35)(H,30,33)/b22-16+
InChIKeyMTWCUSZJMWMARA-CJLVFECKSA-N
MW488.55 g/mol
LogP2.56
Rot. Bonds5

About 2-methyl-N-[(E)-3-(1-methylpyrrol-2-yl)-1-oxo-1-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]but-2-en-2-yl]pyrazole-3-carboxamide

2-methyl-N-[(E)-3-(1-methylpyrrol-2-yl)-1-oxo-1-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]but-2-en-2-yl]pyrazole-3-carboxamide (PubChem CID 146524635) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is 2-methyl-N-[(E)-3-(1-methylpyrrol-2-yl)-1-oxo-1-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]but-2-en-2-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(E)-3-(1-methylpyrrol-2-yl)-1-oxo-1-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]but-2-en-2-yl]pyrazole-3-carboxamide
PubChem CID146524635
Molecular FormulaC26H28N6O4
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC Name2-methyl-N-[(E)-3-(1-methylpyrrol-2-yl)-1-oxo-1-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]but-2-en-2-yl]pyrazole-3-carboxamide
SMILESC/C(=C(\NC(=O)c1ccnn1C)C(=O)Nc1ccc2c(c1)NC(=O)C21CCOCC1)c1cccn1C
InChIInChI=1S/C26H28N6O4/c1-16(20-5-4-12-31(20)2)22(30-23(33)21-8-11-27-32(21)3)24(34)28-17-6-7-18-19(15-17)29-25(35)26(18)9-13-36-14-10-26/h4-8,11-12,15H,9-10,13-14H2,1-3H3,(H,28,34)(H,29,35)(H,30,33)/b22-16+
InChIKeyMTWCUSZJMWMARA-CJLVFECKSA-N
XLogP2.56
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-methyl-N-[(E)-3-(1-methylpyrrol-2-yl)-1-oxo-1-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]but-2-en-2-yl]pyrazole-3-carboxamide?
The IUPAC name of 2-methyl-N-[(E)-3-(1-methylpyrrol-2-yl)-1-oxo-1-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]but-2-en-2-yl]pyrazole-3-carboxamide (CID 146524635) is 2-methyl-N-[(E)-3-(1-methylpyrrol-2-yl)-1-oxo-1-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]but-2-en-2-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[(E)-3-(1-methylpyrrol-2-yl)-1-oxo-1-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]but-2-en-2-yl]pyrazole-3-carboxamide?
The canonical SMILES for 2-methyl-N-[(E)-3-(1-methylpyrrol-2-yl)-1-oxo-1-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]but-2-en-2-yl]pyrazole-3-carboxamide is C/C(=C(\NC(=O)c1ccnn1C)C(=O)Nc1ccc2c(c1)NC(=O)C21CCOCC1)c1cccn1C.
What is the InChIKey of 2-methyl-N-[(E)-3-(1-methylpyrrol-2-yl)-1-oxo-1-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]but-2-en-2-yl]pyrazole-3-carboxamide?
The InChIKey is MTWCUSZJMWMARA-CJLVFECKSA-N. The full InChI is InChI=1S/C26H28N6O4/c1-16(20-5-4-12-31(20)2)22(30-23(33)21-8-11-27-32(21)3)24(34)28-17-6-7-18-19(15-17)29-25(35)26(18)9-13-36-14-10-26/h4-8,11-12,15H,9-10,13-14H2,1-3H3,(H,28,34)(H,29,35)(H,30,33)/b22-16+.
What are the key properties of 2-methyl-N-[(E)-3-(1-methylpyrrol-2-yl)-1-oxo-1-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]but-2-en-2-yl]pyrazole-3-carboxamide?
2-methyl-N-[(E)-3-(1-methylpyrrol-2-yl)-1-oxo-1-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]but-2-en-2-yl]pyrazole-3-carboxamide has a molecular weight of 488.55 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(E)-3-(1-methylpyrrol-2-yl)-1-oxo-1-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]but-2-en-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 146524635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).