2-[1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile

C27H32N4O2 — CID 130201220

IUPAC2-[1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile
SMILESCNC1(c2ccccc2)CCC2(CC1)CN(c1ccccc1C#N)C(=O)N2CC1(O)CCC1
InChIInChI=1S/C27H32N4O2/c1-29-27(22-9-3-2-4-10-22)16-14-25(15-17-27)19-30(23-11-6-5-8-21(23)18-28)24(32)31(25)20-26(33)12-7-13-26/h2-6,8-11,29,33H,7,12-17,19-20H2,1H3
InChIKeyBGVTVIJELKINHK-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.14
Rot. Bonds5

About 2-[1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile

2-[1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile (PubChem CID 130201220) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-[1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile
PubChem CID130201220
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name2-[1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile
SMILESCNC1(c2ccccc2)CCC2(CC1)CN(c1ccccc1C#N)C(=O)N2CC1(O)CCC1
InChIInChI=1S/C27H32N4O2/c1-29-27(22-9-3-2-4-10-22)16-14-25(15-17-27)19-30(23-11-6-5-8-21(23)18-28)24(32)31(25)20-26(33)12-7-13-26/h2-6,8-11,29,33H,7,12-17,19-20H2,1H3
InChIKeyBGVTVIJELKINHK-UHFFFAOYSA-N
XLogP4.14
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile?
The IUPAC name of 2-[1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile (CID 130201220) is 2-[1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile.
What is the SMILES notation for 2-[1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile?
The canonical SMILES for 2-[1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile is CNC1(c2ccccc2)CCC2(CC1)CN(c1ccccc1C#N)C(=O)N2CC1(O)CCC1.
What is the InChIKey of 2-[1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile?
The InChIKey is BGVTVIJELKINHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-29-27(22-9-3-2-4-10-22)16-14-25(15-17-27)19-30(23-11-6-5-8-21(23)18-28)24(32)31(25)20-26(33)12-7-13-26/h2-6,8-11,29,33H,7,12-17,19-20H2,1H3.
What are the key properties of 2-[1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile?
2-[1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile has a molecular weight of 444.58 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile is sourced from PubChem (CID 130201220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).