8-(2-hydroxy-2-methylpropyl)-4-(3-methoxyanilino)-2-[4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-3-one

C28H35N5O3 — CID 139547220

IUPAC8-(2-hydroxy-2-methylpropyl)-4-(3-methoxyanilino)-2-[4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESCOc1cccc(NC2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC23CCN(CC(C)(C)O)CC3)c1
InChIInChI=1S/C28H35N5O3/c1-27(2,35)18-32-13-11-28(12-14-32)19-33(23-9-7-20(8-10-23)21-16-29-30-17-21)26(34)25(28)31-22-5-4-6-24(15-22)36-3/h4-10,15-17,25,31,35H,11-14,18-19H2,1-3H3,(H,29,30)
InChIKeyWAKOFFMNACPYBF-UHFFFAOYSA-N
MW489.62 g/mol
LogP3.77
Rot. Bonds7

About 8-(2-hydroxy-2-methylpropyl)-4-(3-methoxyanilino)-2-[4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-3-one

8-(2-hydroxy-2-methylpropyl)-4-(3-methoxyanilino)-2-[4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 139547220) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 8-(2-hydroxy-2-methylpropyl)-4-(3-methoxyanilino)-2-[4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(2-hydroxy-2-methylpropyl)-4-(3-methoxyanilino)-2-[4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-3-one
PubChem CID139547220
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC Name8-(2-hydroxy-2-methylpropyl)-4-(3-methoxyanilino)-2-[4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESCOc1cccc(NC2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC23CCN(CC(C)(C)O)CC3)c1
InChIInChI=1S/C28H35N5O3/c1-27(2,35)18-32-13-11-28(12-14-32)19-33(23-9-7-20(8-10-23)21-16-29-30-17-21)26(34)25(28)31-22-5-4-6-24(15-22)36-3/h4-10,15-17,25,31,35H,11-14,18-19H2,1-3H3,(H,29,30)
InChIKeyWAKOFFMNACPYBF-UHFFFAOYSA-N
XLogP3.77
TPSA93.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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
4-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]-1,4-diazepan-2-one
CID 146585182
CID 162205367
CID 162205367
4-(3-methoxyanilino)-8-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoyl]-2-(5-pyrazolidin-4-yl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-3-one
CID 155922187
1-(4-bromophenyl)-3-(3-methoxyanilino)pyrrolidin-2-one
CID 122515859
4-[(3-fluoro-5-methoxyphenyl)methyl]-6-[4-(1H-pyrazol-4-yl)phenyl]-4,6-diazaspiro[2.4]heptan-5-one
CID 139532433
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
3-[[2-oxo-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-3-yl]methyl]benzamide
CID 148515048

Frequently Asked Questions

What is the IUPAC name of 8-(2-hydroxy-2-methylpropyl)-4-(3-methoxyanilino)-2-[4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 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) is 8-(2-hydroxy-2-methylpropyl)-4-(3-methoxyanilino)-2-[4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(2-hydroxy-2-methylpropyl)-4-(3-methoxyanilino)-2-[4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(2-hydroxy-2-methylpropyl)-4-(3-methoxyanilino)-2-[4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-3-one is COc1cccc(NC2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC23CCN(CC(C)(C)O)CC3)c1.
What is the InChIKey of 8-(2-hydroxy-2-methylpropyl)-4-(3-methoxyanilino)-2-[4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is WAKOFFMNACPYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-27(2,35)18-32-13-11-28(12-14-32)19-33(23-9-7-20(8-10-23)21-16-29-30-17-21)26(34)25(28)31-22-5-4-6-24(15-22)36-3/h4-10,15-17,25,31,35H,11-14,18-19H2,1-3H3,(H,29,30).
What are the key properties of 8-(2-hydroxy-2-methylpropyl)-4-(3-methoxyanilino)-2-[4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-3-one?
8-(2-hydroxy-2-methylpropyl)-4-(3-methoxyanilino)-2-[4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 489.62 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-hydroxy-2-methylpropyl)-4-(3-methoxyanilino)-2-[4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 139547220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).