2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(5-methylsulfanyl-2-pyridinyl)acetamide

C29H39N5O2S — CID 130200531

IUPAC2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(5-methylsulfanyl-2-pyridinyl)acetamide
SMILESCSc1ccc(NC(=O)CN2CC3(CCC(c4ccccc4)(N(C)C)CC3)N(CC3CCC3)C2=O)nc1
InChIInChI=1S/C29H39N5O2S/c1-32(2)29(23-10-5-4-6-11-23)16-14-28(15-17-29)21-33(27(36)34(28)19-22-8-7-9-22)20-26(35)31-25-13-12-24(37-3)18-30-25/h4-6,10-13,18,22H,7-9,14-17,19-21H2,1-3H3,(H,30,31,35)
InChIKeyGBCPWQVSOHNJEN-UHFFFAOYSA-N
MW521.73 g/mol
LogP5.05
Rot. Bonds8

About 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(5-methylsulfanyl-2-pyridinyl)acetamide

2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(5-methylsulfanyl-2-pyridinyl)acetamide (PubChem CID 130200531) has the molecular formula C29H39N5O2S and a molecular weight of 521.73 g/mol. Its IUPAC name is 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(5-methylsulfanyl-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(5-methylsulfanyl-2-pyridinyl)acetamide
PubChem CID130200531
Molecular FormulaC29H39N5O2S
Molecular Weight521.73 g/mol
Exact Mass521.28
IUPAC Name2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(5-methylsulfanyl-2-pyridinyl)acetamide
SMILESCSc1ccc(NC(=O)CN2CC3(CCC(c4ccccc4)(N(C)C)CC3)N(CC3CCC3)C2=O)nc1
InChIInChI=1S/C29H39N5O2S/c1-32(2)29(23-10-5-4-6-11-23)16-14-28(15-17-29)21-33(27(36)34(28)19-22-8-7-9-22)20-26(35)31-25-13-12-24(37-3)18-30-25/h4-6,10-13,18,22H,7-9,14-17,19-21H2,1-3H3,(H,30,31,35)
InChIKeyGBCPWQVSOHNJEN-UHFFFAOYSA-N
XLogP5.05
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.73
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(5-methylsulfanyl-2-pyridinyl)acetamide?
The IUPAC name of 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(5-methylsulfanyl-2-pyridinyl)acetamide (CID 130200531) is 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(5-methylsulfanyl-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(5-methylsulfanyl-2-pyridinyl)acetamide?
The canonical SMILES for 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(5-methylsulfanyl-2-pyridinyl)acetamide is CSc1ccc(NC(=O)CN2CC3(CCC(c4ccccc4)(N(C)C)CC3)N(CC3CCC3)C2=O)nc1.
What is the InChIKey of 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(5-methylsulfanyl-2-pyridinyl)acetamide?
The InChIKey is GBCPWQVSOHNJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O2S/c1-32(2)29(23-10-5-4-6-11-23)16-14-28(15-17-29)21-33(27(36)34(28)19-22-8-7-9-22)20-26(35)31-25-13-12-24(37-3)18-30-25/h4-6,10-13,18,22H,7-9,14-17,19-21H2,1-3H3,(H,30,31,35).
What are the key properties of 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(5-methylsulfanyl-2-pyridinyl)acetamide?
2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(5-methylsulfanyl-2-pyridinyl)acetamide has a molecular weight of 521.73 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(5-methylsulfanyl-2-pyridinyl)acetamide is sourced from PubChem (CID 130200531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).