N-[4-cyclopentyl-1-oxo-1-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]but-2-en-2-yl]-2-methylpyrazole-3-carboxamide

C26H31N5O4 — CID 146576218

IUPACN-[4-cyclopentyl-1-oxo-1-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]but-2-en-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NC(=CCC1CCCC1)C(=O)Nc1ccc2c(c1)NC(=O)C21CCOCC1
InChIInChI=1S/C26H31N5O4/c1-31-22(10-13-27-31)24(33)29-20(9-6-17-4-2-3-5-17)23(32)28-18-7-8-19-21(16-18)30-25(34)26(19)11-14-35-15-12-26/h7-10,13,16-17H,2-6,11-12,14-15H2,1H3,(H,28,32)(H,29,33)(H,30,34)
InChIKeyDVCFJWXQCWGJLL-UHFFFAOYSA-N
MW477.57 g/mol
LogP3.25
Rot. Bonds6

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

N-[4-cyclopentyl-1-oxo-1-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]but-2-en-2-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 146576218) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is N-[4-cyclopentyl-1-oxo-1-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]but-2-en-2-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-cyclopentyl-1-oxo-1-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]but-2-en-2-yl]-2-methylpyrazole-3-carboxamide
PubChem CID146576218
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC NameN-[4-cyclopentyl-1-oxo-1-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]but-2-en-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NC(=CCC1CCCC1)C(=O)Nc1ccc2c(c1)NC(=O)C21CCOCC1
InChIInChI=1S/C26H31N5O4/c1-31-22(10-13-27-31)24(33)29-20(9-6-17-4-2-3-5-17)23(32)28-18-7-8-19-21(16-18)30-25(34)26(19)11-14-35-15-12-26/h7-10,13,16-17H,2-6,11-12,14-15H2,1H3,(H,28,32)(H,29,33)(H,30,34)
InChIKeyDVCFJWXQCWGJLL-UHFFFAOYSA-N
XLogP3.25
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-cyclopentyl-1-oxo-1-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]but-2-en-2-yl]-2-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyclopentyl-1-oxo-1-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]but-2-en-2-yl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[4-cyclopentyl-1-oxo-1-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]but-2-en-2-yl]-2-methylpyrazole-3-carboxamide (CID 146576218) is N-[4-cyclopentyl-1-oxo-1-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]but-2-en-2-yl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-cyclopentyl-1-oxo-1-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]but-2-en-2-yl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-cyclopentyl-1-oxo-1-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]but-2-en-2-yl]-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)NC(=CCC1CCCC1)C(=O)Nc1ccc2c(c1)NC(=O)C21CCOCC1.
What is the InChIKey of N-[4-cyclopentyl-1-oxo-1-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]but-2-en-2-yl]-2-methylpyrazole-3-carboxamide?
The InChIKey is DVCFJWXQCWGJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-31-22(10-13-27-31)24(33)29-20(9-6-17-4-2-3-5-17)23(32)28-18-7-8-19-21(16-18)30-25(34)26(19)11-14-35-15-12-26/h7-10,13,16-17H,2-6,11-12,14-15H2,1H3,(H,28,32)(H,29,33)(H,30,34).
What are the key properties of N-[4-cyclopentyl-1-oxo-1-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]but-2-en-2-yl]-2-methylpyrazole-3-carboxamide?
N-[4-cyclopentyl-1-oxo-1-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]but-2-en-2-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 477.57 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyclopentyl-1-oxo-1-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]but-2-en-2-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 146576218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).