1-[(1-hydroxycyclobutyl)methyl]-4-(methylamino)-3-(oxan-4-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

C25H37N3O3 — CID 140916860

IUPAC1-[(1-hydroxycyclobutyl)methyl]-4-(methylamino)-3-(oxan-4-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCNC1N(C2CCOCC2)C(=O)N(CC2(O)CCC2)C12CCC(c1ccccc1)CC2
InChIInChI=1S/C25H37N3O3/c1-26-22-25(14-8-20(9-15-25)19-6-3-2-4-7-19)27(18-24(30)12-5-13-24)23(29)28(22)21-10-16-31-17-11-21/h2-4,6-7,20-22,26,30H,5,8-18H2,1H3
InChIKeyJFAFMUHOISWNGV-UHFFFAOYSA-N
MW427.59 g/mol
LogP3.46
Rot. Bonds5

About 1-[(1-hydroxycyclobutyl)methyl]-4-(methylamino)-3-(oxan-4-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

1-[(1-hydroxycyclobutyl)methyl]-4-(methylamino)-3-(oxan-4-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 140916860) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is 1-[(1-hydroxycyclobutyl)methyl]-4-(methylamino)-3-(oxan-4-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-[(1-hydroxycyclobutyl)methyl]-4-(methylamino)-3-(oxan-4-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
PubChem CID140916860
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Name1-[(1-hydroxycyclobutyl)methyl]-4-(methylamino)-3-(oxan-4-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCNC1N(C2CCOCC2)C(=O)N(CC2(O)CCC2)C12CCC(c1ccccc1)CC2
InChIInChI=1S/C25H37N3O3/c1-26-22-25(14-8-20(9-15-25)19-6-3-2-4-7-19)27(18-24(30)12-5-13-24)23(29)28(22)21-10-16-31-17-11-21/h2-4,6-7,20-22,26,30H,5,8-18H2,1H3
InChIKeyJFAFMUHOISWNGV-UHFFFAOYSA-N
XLogP3.46
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

US10793556, Example SC_4022
CID 130202884
1-(Dimethylamino)-8-(3-fluorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one
CID 135334522
8-(3-Fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-1,3-diazaspiro[4.5]decan-2-one
CID 146416563
8-(Dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 130200737
8-(Dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-3-[2-(4-hydroxyoxan-4-yl)ethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 130202873
1-(Cyclobutylmethyl)-8-(dimethylamino)-3-[(4-hydroxyoxan-4-yl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 130202877
8-(Dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-3-(oxan-4-ylmethyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 130202883
1-(Cyclobutylmethyl)-8-(dimethylamino)-3-[2-(4-hydroxyoxan-4-yl)ethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 130202902
8-(Dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-3-(oxan-4-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 130202919
1-(Cyclopropylmethyl)-8-(dimethylamino)-3-[(4-hydroxyoxan-4-yl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 130202948
8-(Dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 130202958
8-(Dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-3-piperidin-4-yl-1,3-diazaspiro[4.5]decan-2-one
CID 130202975

Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxycyclobutyl)methyl]-4-(methylamino)-3-(oxan-4-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 1-[(1-hydroxycyclobutyl)methyl]-4-(methylamino)-3-(oxan-4-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (CID 140916860) is 1-[(1-hydroxycyclobutyl)methyl]-4-(methylamino)-3-(oxan-4-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-[(1-hydroxycyclobutyl)methyl]-4-(methylamino)-3-(oxan-4-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-[(1-hydroxycyclobutyl)methyl]-4-(methylamino)-3-(oxan-4-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is CNC1N(C2CCOCC2)C(=O)N(CC2(O)CCC2)C12CCC(c1ccccc1)CC2.
What is the InChIKey of 1-[(1-hydroxycyclobutyl)methyl]-4-(methylamino)-3-(oxan-4-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is JFAFMUHOISWNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-26-22-25(14-8-20(9-15-25)19-6-3-2-4-7-19)27(18-24(30)12-5-13-24)23(29)28(22)21-10-16-31-17-11-21/h2-4,6-7,20-22,26,30H,5,8-18H2,1H3.
What are the key properties of 1-[(1-hydroxycyclobutyl)methyl]-4-(methylamino)-3-(oxan-4-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
1-[(1-hydroxycyclobutyl)methyl]-4-(methylamino)-3-(oxan-4-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 427.59 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxycyclobutyl)methyl]-4-(methylamino)-3-(oxan-4-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 140916860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).