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

C25H29N5O4 — CID 153489861

IUPACN-[1-(2,3-dimethylcyclobutylidene)-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-2-methylpyrazole-3-carboxamide
SMILESCC1CC(=C(NC(=O)c2ccnn2C)C(=O)Nc2ccc3c(c2)NC(=O)C32CCOCC2)C1C
InChIInChI=1S/C25H29N5O4/c1-14-12-17(15(14)2)21(29-22(31)20-6-9-26-30(20)3)23(32)27-16-4-5-18-19(13-16)28-24(33)25(18)7-10-34-11-8-25/h4-6,9,13-15H,7-8,10-12H2,1-3H3,(H,27,32)(H,28,33)(H,29,31)
InChIKeyLWBXAULJTXEBBI-UHFFFAOYSA-N
MW463.54 g/mol
LogP2.72
Rot. Bonds4

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

N-[1-(2,3-dimethylcyclobutylidene)-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 153489861) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is N-[1-(2,3-dimethylcyclobutylidene)-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2,3-dimethylcyclobutylidene)-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-2-methylpyrazole-3-carboxamide
PubChem CID153489861
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC NameN-[1-(2,3-dimethylcyclobutylidene)-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-2-methylpyrazole-3-carboxamide
SMILESCC1CC(=C(NC(=O)c2ccnn2C)C(=O)Nc2ccc3c(c2)NC(=O)C32CCOCC2)C1C
InChIInChI=1S/C25H29N5O4/c1-14-12-17(15(14)2)21(29-22(31)20-6-9-26-30(20)3)23(32)27-16-4-5-18-19(13-16)28-24(33)25(18)7-10-34-11-8-25/h4-6,9,13-15H,7-8,10-12H2,1-3H3,(H,27,32)(H,28,33)(H,29,31)
InChIKeyLWBXAULJTXEBBI-UHFFFAOYSA-N
XLogP2.72
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-[1-(2,3-dimethylcyclobutylidene)-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[1-(2,3-dimethylcyclobutylidene)-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-2-methylpyrazole-3-carboxamide (CID 153489861) is N-[1-(2,3-dimethylcyclobutylidene)-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(2,3-dimethylcyclobutylidene)-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[1-(2,3-dimethylcyclobutylidene)-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-2-methylpyrazole-3-carboxamide is CC1CC(=C(NC(=O)c2ccnn2C)C(=O)Nc2ccc3c(c2)NC(=O)C32CCOCC2)C1C.
What is the InChIKey of N-[1-(2,3-dimethylcyclobutylidene)-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is LWBXAULJTXEBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-14-12-17(15(14)2)21(29-22(31)20-6-9-26-30(20)3)23(32)27-16-4-5-18-19(13-16)28-24(33)25(18)7-10-34-11-8-25/h4-6,9,13-15H,7-8,10-12H2,1-3H3,(H,27,32)(H,28,33)(H,29,31).
What are the key properties of N-[1-(2,3-dimethylcyclobutylidene)-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-2-methylpyrazole-3-carboxamide?
N-[1-(2,3-dimethylcyclobutylidene)-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 463.54 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dimethylcyclobutylidene)-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 153489861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).