5-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrimidine-2-carboxamide

C35H52N6O7 — CID 130201441

IUPAC5-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrimidine-2-carboxamide
SMILESCOCCOCCOCCOCCNC(=O)c1ncc(N2CC3(CCC(c4ccccc4)(N(C)C)CC3)N(CC3(O)CCC3)C2=O)cn1
InChIInChI=1S/C35H52N6O7/c1-39(2)35(28-8-5-4-6-9-28)14-12-33(13-15-35)26-40(32(43)41(33)27-34(44)10-7-11-34)29-24-37-30(38-25-29)31(42)36-16-17-46-20-21-48-23-22-47-19-18-45-3/h4-6,8-9,24-25,44H,7,10-23,26-27H2,1-3H3,(H,36,42)
InChIKeyCGRBIHDFLCEODA-UHFFFAOYSA-N
MW668.84 g/mol
LogP2.83
Rot. Bonds18

About 5-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrimidine-2-carboxamide

5-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrimidine-2-carboxamide (PubChem CID 130201441) has the molecular formula C35H52N6O7 and a molecular weight of 668.84 g/mol. Its IUPAC name is 5-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrimidine-2-carboxamide
PubChem CID130201441
Molecular FormulaC35H52N6O7
Molecular Weight668.84 g/mol
Exact Mass668.39
IUPAC Name5-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrimidine-2-carboxamide
SMILESCOCCOCCOCCOCCNC(=O)c1ncc(N2CC3(CCC(c4ccccc4)(N(C)C)CC3)N(CC3(O)CCC3)C2=O)cn1
InChIInChI=1S/C35H52N6O7/c1-39(2)35(28-8-5-4-6-9-28)14-12-33(13-15-35)26-40(32(43)41(33)27-34(44)10-7-11-34)29-24-37-30(38-25-29)31(42)36-16-17-46-20-21-48-23-22-47-19-18-45-3/h4-6,8-9,24-25,44H,7,10-23,26-27H2,1-3H3,(H,36,42)
InChIKeyCGRBIHDFLCEODA-UHFFFAOYSA-N
XLogP2.83
TPSA138.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.84
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrimidine-2-carboxamide?
The IUPAC name of 5-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrimidine-2-carboxamide (CID 130201441) is 5-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrimidine-2-carboxamide?
The canonical SMILES for 5-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrimidine-2-carboxamide is COCCOCCOCCOCCNC(=O)c1ncc(N2CC3(CCC(c4ccccc4)(N(C)C)CC3)N(CC3(O)CCC3)C2=O)cn1.
What is the InChIKey of 5-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrimidine-2-carboxamide?
The InChIKey is CGRBIHDFLCEODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N6O7/c1-39(2)35(28-8-5-4-6-9-28)14-12-33(13-15-35)26-40(32(43)41(33)27-34(44)10-7-11-34)29-24-37-30(38-25-29)31(42)36-16-17-46-20-21-48-23-22-47-19-18-45-3/h4-6,8-9,24-25,44H,7,10-23,26-27H2,1-3H3,(H,36,42).
What are the key properties of 5-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrimidine-2-carboxamide?
5-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrimidine-2-carboxamide has a molecular weight of 668.84 g/mol, XLogP of 2.83, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 130201441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).