2-tert-butyl-1'-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one

C23H26N4O5 — CID 44519836

IUPAC2-tert-butyl-1'-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
SMILESCC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3ccc4c(c3)NC(=O)CO4)CC1)O2
InChIInChI=1S/C23H26N4O5/c1-22(2,3)27-12-18-20(25-27)16(28)11-23(32-18)6-8-26(9-7-23)21(30)14-4-5-17-15(10-14)24-19(29)13-31-17/h4-5,10,12H,6-9,11,13H2,1-3H3,(H,24,29)
InChIKeyLMNBKWVLPNSSNG-UHFFFAOYSA-N
MW438.48 g/mol
LogP2.61
Rot. Bonds1

About 2-tert-butyl-1'-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one

2-tert-butyl-1'-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one (PubChem CID 44519836) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-tert-butyl-1'-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
PubChem CID44519836
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name2-tert-butyl-1'-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
SMILESCC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3ccc4c(c3)NC(=O)CO4)CC1)O2
InChIInChI=1S/C23H26N4O5/c1-22(2,3)27-12-18-20(25-27)16(28)11-23(32-18)6-8-26(9-7-23)21(30)14-4-5-17-15(10-14)24-19(29)13-31-17/h4-5,10,12H,6-9,11,13H2,1-3H3,(H,24,29)
InChIKeyLMNBKWVLPNSSNG-UHFFFAOYSA-N
XLogP2.61
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-tert-butyl-1'-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one with MolForge

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Launch Full Analysis

Related Compounds

1'-(3-amino-1,2-benzothiazole-5-carbonyl)-2-tert-butylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
CID 44519831
6-(4-acetylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110763765
6-(4-oxopiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 96669404
6-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 103726952
2-tert-butyl-1'-(2-methylquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
CID 155664274
6-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 110806276
methyl 4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808781
6-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 110801782
6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110805801
6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110809923
N-cyclopropyl-2-[4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperazin-1-yl]propanamide
CID 55490182
2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 75433522

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
The IUPAC name of 2-tert-butyl-1'-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one (CID 44519836) is 2-tert-butyl-1'-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one.
What is the SMILES notation for 2-tert-butyl-1'-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
The canonical SMILES for 2-tert-butyl-1'-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one is CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3ccc4c(c3)NC(=O)CO4)CC1)O2.
What is the InChIKey of 2-tert-butyl-1'-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
The InChIKey is LMNBKWVLPNSSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-22(2,3)27-12-18-20(25-27)16(28)11-23(32-18)6-8-26(9-7-23)21(30)14-4-5-17-15(10-14)24-19(29)13-31-17/h4-5,10,12H,6-9,11,13H2,1-3H3,(H,24,29).
What are the key properties of 2-tert-butyl-1'-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
2-tert-butyl-1'-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one has a molecular weight of 438.48 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one is sourced from PubChem (CID 44519836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).