4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-N-pyrimidin-5-ylbutanamide;[4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2-methylbutan-2-yl] formate

C50H71N7O5 — CID 159367064

IUPAC4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-N-pyrimidin-5-ylbutanamide;[4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2-methylbutan-2-yl] formate
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CC(=O)N(CCC(C)(C)C(=O)Nc1cncnc1)C2.CN(C)C1(c2ccccc2)CCC2(CC1)CC(=O)N(CCC(C)(C)OC=O)C2
InChIInChI=1S/C27H37N5O2.C23H34N2O3/c1-25(2,24(34)30-22-17-28-20-29-18-22)14-15-32-19-26(16-23(32)33)10-12-27(13-11-26,31(3)4)21-8-6-5-7-9-21;1-21(2,28-18-26)14-15-25-17-22(16-20(25)27)10-12-23(13-11-22,24(3)4)19-8-6-5-7-9-19/h5-9,17-18,20H,10-16,19H2,1-4H3,(H,30,34);5-9,18H,10-17H2,1-4H3
InChIKeyLJGMHSQYIOUVLO-UHFFFAOYSA-N
MW850.16 g/mol
LogP7.66
Rot. Bonds14

About 4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-N-pyrimidin-5-ylbutanamide;[4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2-methylbutan-2-yl] formate

4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-N-pyrimidin-5-ylbutanamide;[4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2-methylbutan-2-yl] formate (PubChem CID 159367064) has the molecular formula C50H71N7O5 and a molecular weight of 850.16 g/mol. Its IUPAC name is 4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-N-pyrimidin-5-ylbutanamide;[4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2-methylbutan-2-yl] formate.

Molecular Properties

Compound Name4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-N-pyrimidin-5-ylbutanamide;[4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2-methylbutan-2-yl] formate
PubChem CID159367064
Molecular FormulaC50H71N7O5
Molecular Weight850.16 g/mol
Exact Mass849.55
IUPAC Name4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-N-pyrimidin-5-ylbutanamide;[4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2-methylbutan-2-yl] formate
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CC(=O)N(CCC(C)(C)C(=O)Nc1cncnc1)C2.CN(C)C1(c2ccccc2)CCC2(CC1)CC(=O)N(CCC(C)(C)OC=O)C2
InChIInChI=1S/C27H37N5O2.C23H34N2O3/c1-25(2,24(34)30-22-17-28-20-29-18-22)14-15-32-19-26(16-23(32)33)10-12-27(13-11-26,31(3)4)21-8-6-5-7-9-21;1-21(2,28-18-26)14-15-25-17-22(16-20(25)27)10-12-23(13-11-22,24(3)4)19-8-6-5-7-9-19/h5-9,17-18,20H,10-16,19H2,1-4H3,(H,30,34);5-9,18H,10-17H2,1-4H3
InChIKeyLJGMHSQYIOUVLO-UHFFFAOYSA-N
XLogP7.66
TPSA128.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.16
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-N-pyrimidin-5-ylbutanamide;[4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2-methylbutan-2-yl] formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-N-pyrimidin-5-ylbutanamide;[4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2-methylbutan-2-yl] formate?
The IUPAC name of 4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-N-pyrimidin-5-ylbutanamide;[4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2-methylbutan-2-yl] formate (CID 159367064) is 4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-N-pyrimidin-5-ylbutanamide;[4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2-methylbutan-2-yl] formate.
What is the SMILES notation for 4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-N-pyrimidin-5-ylbutanamide;[4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2-methylbutan-2-yl] formate?
The canonical SMILES for 4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-N-pyrimidin-5-ylbutanamide;[4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2-methylbutan-2-yl] formate is CN(C)C1(c2ccccc2)CCC2(CC1)CC(=O)N(CCC(C)(C)C(=O)Nc1cncnc1)C2.CN(C)C1(c2ccccc2)CCC2(CC1)CC(=O)N(CCC(C)(C)OC=O)C2.
What is the InChIKey of 4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-N-pyrimidin-5-ylbutanamide;[4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2-methylbutan-2-yl] formate?
The InChIKey is LJGMHSQYIOUVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O2.C23H34N2O3/c1-25(2,24(34)30-22-17-28-20-29-18-22)14-15-32-19-26(16-23(32)33)10-12-27(13-11-26,31(3)4)21-8-6-5-7-9-21;1-21(2,28-18-26)14-15-25-17-22(16-20(25)27)10-12-23(13-11-22,24(3)4)19-8-6-5-7-9-19/h5-9,17-18,20H,10-16,19H2,1-4H3,(H,30,34);5-9,18H,10-17H2,1-4H3.
What are the key properties of 4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-N-pyrimidin-5-ylbutanamide;[4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2-methylbutan-2-yl] formate?
4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-N-pyrimidin-5-ylbutanamide;[4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2-methylbutan-2-yl] formate has a molecular weight of 850.16 g/mol, XLogP of 7.66, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-N-pyrimidin-5-ylbutanamide;[4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2-methylbutan-2-yl] formate is sourced from PubChem (CID 159367064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).