8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-3-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one

C29H41N7O2 — CID 130201285

IUPAC8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-3-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1cnc(N3CCNCC3)nc1)C(=O)N2CC1(O)CCC1
InChIInChI=1S/C29H41N7O2/c1-33(2)29(23-7-4-3-5-8-23)13-11-27(12-14-29)21-35(26(37)36(27)22-28(38)9-6-10-28)24-19-31-25(32-20-24)34-17-15-30-16-18-34/h3-5,7-8,19-20,30,38H,6,9-18,21-22H2,1-2H3
InChIKeyWQTSXOJVBMYHON-UHFFFAOYSA-N
MW519.69 g/mol
LogP2.81
Rot. Bonds6

About 8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-3-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one

8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-3-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130201285) has the molecular formula C29H41N7O2 and a molecular weight of 519.69 g/mol. Its IUPAC name is 8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-3-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-3-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130201285
Molecular FormulaC29H41N7O2
Molecular Weight519.69 g/mol
Exact Mass519.33
IUPAC Name8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-3-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1cnc(N3CCNCC3)nc1)C(=O)N2CC1(O)CCC1
InChIInChI=1S/C29H41N7O2/c1-33(2)29(23-7-4-3-5-8-23)13-11-27(12-14-29)21-35(26(37)36(27)22-28(38)9-6-10-28)24-19-31-25(32-20-24)34-17-15-30-16-18-34/h3-5,7-8,19-20,30,38H,6,9-18,21-22H2,1-2H3
InChIKeyWQTSXOJVBMYHON-UHFFFAOYSA-N
XLogP2.81
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.69
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-3-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-3-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one (CID 130201285) is 8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-3-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-3-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-3-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one is CN(C)C1(c2ccccc2)CCC2(CC1)CN(c1cnc(N3CCNCC3)nc1)C(=O)N2CC1(O)CCC1.
What is the InChIKey of 8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-3-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is WQTSXOJVBMYHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N7O2/c1-33(2)29(23-7-4-3-5-8-23)13-11-27(12-14-29)21-35(26(37)36(27)22-28(38)9-6-10-28)24-19-31-25(32-20-24)34-17-15-30-16-18-34/h3-5,7-8,19-20,30,38H,6,9-18,21-22H2,1-2H3.
What are the key properties of 8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-3-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one?
8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-3-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 519.69 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-3-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130201285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).