1-(cyclobutylmethyl)-8-(dimethylamino)-3-[2-(4-hydroxy-1,1-dioxothian-4-yl)ethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

C28H43N3O4S — CID 130210895

IUPAC1-(cyclobutylmethyl)-8-(dimethylamino)-3-[2-(4-hydroxy-1,1-dioxothian-4-yl)ethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(CCC1(O)CCS(=O)(=O)CC1)C(=O)N2CC1CCC1
InChIInChI=1S/C28H43N3O4S/c1-29(2)28(24-9-4-3-5-10-24)13-11-26(12-14-28)22-30(25(32)31(26)21-23-7-6-8-23)18-15-27(33)16-19-36(34,35)20-17-27/h3-5,9-10,23,33H,6-8,11-22H2,1-2H3
InChIKeyQHKULTIHQVUDJD-UHFFFAOYSA-N
MW517.74 g/mol
LogP3.62
Rot. Bonds7

About 1-(cyclobutylmethyl)-8-(dimethylamino)-3-[2-(4-hydroxy-1,1-dioxothian-4-yl)ethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

1-(cyclobutylmethyl)-8-(dimethylamino)-3-[2-(4-hydroxy-1,1-dioxothian-4-yl)ethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130210895) has the molecular formula C28H43N3O4S and a molecular weight of 517.74 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-8-(dimethylamino)-3-[2-(4-hydroxy-1,1-dioxothian-4-yl)ethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-8-(dimethylamino)-3-[2-(4-hydroxy-1,1-dioxothian-4-yl)ethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130210895
Molecular FormulaC28H43N3O4S
Molecular Weight517.74 g/mol
Exact Mass517.30
IUPAC Name1-(cyclobutylmethyl)-8-(dimethylamino)-3-[2-(4-hydroxy-1,1-dioxothian-4-yl)ethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(CCC1(O)CCS(=O)(=O)CC1)C(=O)N2CC1CCC1
InChIInChI=1S/C28H43N3O4S/c1-29(2)28(24-9-4-3-5-10-24)13-11-26(12-14-28)22-30(25(32)31(26)21-23-7-6-8-23)18-15-27(33)16-19-36(34,35)20-17-27/h3-5,9-10,23,33H,6-8,11-22H2,1-2H3
InChIKeyQHKULTIHQVUDJD-UHFFFAOYSA-N
XLogP3.62
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.74
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-8-(dimethylamino)-3-[2-(4-hydroxy-1,1-dioxothian-4-yl)ethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 1-(cyclobutylmethyl)-8-(dimethylamino)-3-[2-(4-hydroxy-1,1-dioxothian-4-yl)ethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (CID 130210895) is 1-(cyclobutylmethyl)-8-(dimethylamino)-3-[2-(4-hydroxy-1,1-dioxothian-4-yl)ethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-(cyclobutylmethyl)-8-(dimethylamino)-3-[2-(4-hydroxy-1,1-dioxothian-4-yl)ethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-(cyclobutylmethyl)-8-(dimethylamino)-3-[2-(4-hydroxy-1,1-dioxothian-4-yl)ethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is CN(C)C1(c2ccccc2)CCC2(CC1)CN(CCC1(O)CCS(=O)(=O)CC1)C(=O)N2CC1CCC1.
What is the InChIKey of 1-(cyclobutylmethyl)-8-(dimethylamino)-3-[2-(4-hydroxy-1,1-dioxothian-4-yl)ethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is QHKULTIHQVUDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O4S/c1-29(2)28(24-9-4-3-5-10-24)13-11-26(12-14-28)22-30(25(32)31(26)21-23-7-6-8-23)18-15-27(33)16-19-36(34,35)20-17-27/h3-5,9-10,23,33H,6-8,11-22H2,1-2H3.
What are the key properties of 1-(cyclobutylmethyl)-8-(dimethylamino)-3-[2-(4-hydroxy-1,1-dioxothian-4-yl)ethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
1-(cyclobutylmethyl)-8-(dimethylamino)-3-[2-(4-hydroxy-1,1-dioxothian-4-yl)ethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 517.74 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-8-(dimethylamino)-3-[2-(4-hydroxy-1,1-dioxothian-4-yl)ethyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130210895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).