2-(2-hydroxy-2-methylpropanoyl)-8-(3-methoxyanilino)-6-[4-(1H-pyrazol-4-yl)phenyl]-2,6-diazaspiro[3.4]octan-7-one

C26H29N5O4 — CID 139547283

IUPAC2-(2-hydroxy-2-methylpropanoyl)-8-(3-methoxyanilino)-6-[4-(1H-pyrazol-4-yl)phenyl]-2,6-diazaspiro[3.4]octan-7-one
SMILESCOc1cccc(NC2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC23CN(C(=O)C(C)(C)O)C3)c1
InChIInChI=1S/C26H29N5O4/c1-25(2,34)24(33)30-14-26(15-30)16-31(20-9-7-17(8-10-20)18-12-27-28-13-18)23(32)22(26)29-19-5-4-6-21(11-19)35-3/h4-13,22,29,34H,14-16H2,1-3H3,(H,27,28)
InChIKeyGSMXNJRZZZEKLL-UHFFFAOYSA-N
MW475.55 g/mol
LogP2.51
Rot. Bonds6

About 2-(2-hydroxy-2-methylpropanoyl)-8-(3-methoxyanilino)-6-[4-(1H-pyrazol-4-yl)phenyl]-2,6-diazaspiro[3.4]octan-7-one

2-(2-hydroxy-2-methylpropanoyl)-8-(3-methoxyanilino)-6-[4-(1H-pyrazol-4-yl)phenyl]-2,6-diazaspiro[3.4]octan-7-one (PubChem CID 139547283) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-(2-hydroxy-2-methylpropanoyl)-8-(3-methoxyanilino)-6-[4-(1H-pyrazol-4-yl)phenyl]-2,6-diazaspiro[3.4]octan-7-one.

Molecular Properties

Compound Name2-(2-hydroxy-2-methylpropanoyl)-8-(3-methoxyanilino)-6-[4-(1H-pyrazol-4-yl)phenyl]-2,6-diazaspiro[3.4]octan-7-one
PubChem CID139547283
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Name2-(2-hydroxy-2-methylpropanoyl)-8-(3-methoxyanilino)-6-[4-(1H-pyrazol-4-yl)phenyl]-2,6-diazaspiro[3.4]octan-7-one
SMILESCOc1cccc(NC2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC23CN(C(=O)C(C)(C)O)C3)c1
InChIInChI=1S/C26H29N5O4/c1-25(2,34)24(33)30-14-26(15-30)16-31(20-9-7-17(8-10-20)18-12-27-28-13-18)23(32)22(26)29-19-5-4-6-21(11-19)35-3/h4-13,22,29,34H,14-16H2,1-3H3,(H,27,28)
InChIKeyGSMXNJRZZZEKLL-UHFFFAOYSA-N
XLogP2.51
TPSA110.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

8-(2-hydroxy-2-methylpropyl)-4-(3-methoxyanilino)-2-[4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-3-one
CID 139547220
1-[3-ethoxy-4-(1H-pyrazol-4-yl)phenyl]-3-(3-methoxyanilino)pyrrolidin-2-one
CID 122515789
3-(3-fluoroanilino)-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one
CID 122515866
1-[(3-methoxyphenyl)methyl]-8-(3-methylbutyl)-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 139532326
CID 162205367
CID 162205367
4-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]-1,4-diazepan-2-one
CID 146585182
2-(3-methoxyphenyl)-2-(methylamino)-N-[4-(1H-pyrazol-4-yl)phenyl]acetamide
CID 137425440
4-(3-methoxyanilino)-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-(5-pyrazolidin-4-yl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-3-one
CID 155922188
7-(3-methylbenzoyl)-2-[4-(1H-pyrazol-4-yl)phenyl]-2,7-diazaspiro[3.5]nonan-3-one
CID 161218164
2-(3-methoxyanilino)-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2-methylpropanamide
CID 90178108
tert-butyl 1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 139547298
N-[4-(3-methoxyphenoxy)phenyl]-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine-4-carboxamide
CID 15981193

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-2-methylpropanoyl)-8-(3-methoxyanilino)-6-[4-(1H-pyrazol-4-yl)phenyl]-2,6-diazaspiro[3.4]octan-7-one?
The IUPAC name of 2-(2-hydroxy-2-methylpropanoyl)-8-(3-methoxyanilino)-6-[4-(1H-pyrazol-4-yl)phenyl]-2,6-diazaspiro[3.4]octan-7-one (CID 139547283) is 2-(2-hydroxy-2-methylpropanoyl)-8-(3-methoxyanilino)-6-[4-(1H-pyrazol-4-yl)phenyl]-2,6-diazaspiro[3.4]octan-7-one.
What is the SMILES notation for 2-(2-hydroxy-2-methylpropanoyl)-8-(3-methoxyanilino)-6-[4-(1H-pyrazol-4-yl)phenyl]-2,6-diazaspiro[3.4]octan-7-one?
The canonical SMILES for 2-(2-hydroxy-2-methylpropanoyl)-8-(3-methoxyanilino)-6-[4-(1H-pyrazol-4-yl)phenyl]-2,6-diazaspiro[3.4]octan-7-one is COc1cccc(NC2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC23CN(C(=O)C(C)(C)O)C3)c1.
What is the InChIKey of 2-(2-hydroxy-2-methylpropanoyl)-8-(3-methoxyanilino)-6-[4-(1H-pyrazol-4-yl)phenyl]-2,6-diazaspiro[3.4]octan-7-one?
The InChIKey is GSMXNJRZZZEKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-25(2,34)24(33)30-14-26(15-30)16-31(20-9-7-17(8-10-20)18-12-27-28-13-18)23(32)22(26)29-19-5-4-6-21(11-19)35-3/h4-13,22,29,34H,14-16H2,1-3H3,(H,27,28).
What are the key properties of 2-(2-hydroxy-2-methylpropanoyl)-8-(3-methoxyanilino)-6-[4-(1H-pyrazol-4-yl)phenyl]-2,6-diazaspiro[3.4]octan-7-one?
2-(2-hydroxy-2-methylpropanoyl)-8-(3-methoxyanilino)-6-[4-(1H-pyrazol-4-yl)phenyl]-2,6-diazaspiro[3.4]octan-7-one has a molecular weight of 475.55 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-2-methylpropanoyl)-8-(3-methoxyanilino)-6-[4-(1H-pyrazol-4-yl)phenyl]-2,6-diazaspiro[3.4]octan-7-one is sourced from PubChem (CID 139547283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).