N-(2-cyanopyrimidin-5-yl)-3-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]propanamide

C29H37N7O3 — CID 130200873

IUPACN-(2-cyanopyrimidin-5-yl)-3-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]propanamide
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(CCC(=O)Nc1cnc(C#N)nc1)C(=O)N2CC1(O)CCC1
InChIInChI=1S/C29H37N7O3/c1-34(2)29(22-7-4-3-5-8-22)14-12-27(13-15-29)20-35(26(38)36(27)21-28(39)10-6-11-28)16-9-25(37)33-23-18-31-24(17-30)32-19-23/h3-5,7-8,18-19,39H,6,9-16,20-21H2,1-2H3,(H,33,37)
InChIKeyKZQGRHRNLMQAOT-UHFFFAOYSA-N
MW531.66 g/mol
LogP3.10
Rot. Bonds8

About N-(2-cyanopyrimidin-5-yl)-3-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]propanamide

N-(2-cyanopyrimidin-5-yl)-3-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]propanamide (PubChem CID 130200873) has the molecular formula C29H37N7O3 and a molecular weight of 531.66 g/mol. Its IUPAC name is N-(2-cyanopyrimidin-5-yl)-3-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]propanamide.

Molecular Properties

Compound NameN-(2-cyanopyrimidin-5-yl)-3-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]propanamide
PubChem CID130200873
Molecular FormulaC29H37N7O3
Molecular Weight531.66 g/mol
Exact Mass531.30
IUPAC NameN-(2-cyanopyrimidin-5-yl)-3-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]propanamide
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(CCC(=O)Nc1cnc(C#N)nc1)C(=O)N2CC1(O)CCC1
InChIInChI=1S/C29H37N7O3/c1-34(2)29(22-7-4-3-5-8-22)14-12-27(13-15-29)20-35(26(38)36(27)21-28(39)10-6-11-28)16-9-25(37)33-23-18-31-24(17-30)32-19-23/h3-5,7-8,18-19,39H,6,9-16,20-21H2,1-2H3,(H,33,37)
InChIKeyKZQGRHRNLMQAOT-UHFFFAOYSA-N
XLogP3.10
TPSA125.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.66
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopyrimidin-5-yl)-3-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]propanamide?
The IUPAC name of N-(2-cyanopyrimidin-5-yl)-3-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]propanamide (CID 130200873) is N-(2-cyanopyrimidin-5-yl)-3-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]propanamide.
What is the SMILES notation for N-(2-cyanopyrimidin-5-yl)-3-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]propanamide?
The canonical SMILES for N-(2-cyanopyrimidin-5-yl)-3-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]propanamide is CN(C)C1(c2ccccc2)CCC2(CC1)CN(CCC(=O)Nc1cnc(C#N)nc1)C(=O)N2CC1(O)CCC1.
What is the InChIKey of N-(2-cyanopyrimidin-5-yl)-3-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]propanamide?
The InChIKey is KZQGRHRNLMQAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O3/c1-34(2)29(22-7-4-3-5-8-22)14-12-27(13-15-29)20-35(26(38)36(27)21-28(39)10-6-11-28)16-9-25(37)33-23-18-31-24(17-30)32-19-23/h3-5,7-8,18-19,39H,6,9-16,20-21H2,1-2H3,(H,33,37).
What are the key properties of N-(2-cyanopyrimidin-5-yl)-3-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]propanamide?
N-(2-cyanopyrimidin-5-yl)-3-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]propanamide has a molecular weight of 531.66 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopyrimidin-5-yl)-3-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]propanamide is sourced from PubChem (CID 130200873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).