8-(dimethylamino)-3-[6-(1,1-dioxothian-4-yl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

C26H34N4O3S — CID 138534490

IUPAC8-(dimethylamino)-3-[6-(1,1-dioxothian-4-yl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1ccc(C3CCS(=O)(=O)CC3)nc1)C(=O)N2
InChIInChI=1S/C26H34N4O3S/c1-29(2)26(21-6-4-3-5-7-21)14-12-25(13-15-26)19-30(24(31)28-25)22-8-9-23(27-18-22)20-10-16-34(32,33)17-11-20/h3-9,18,20H,10-17,19H2,1-2H3,(H,28,31)
InChIKeyBCRQHPOEXAHTOO-UHFFFAOYSA-N
MW482.65 g/mol
LogP3.67
Rot. Bonds4

About 8-(dimethylamino)-3-[6-(1,1-dioxothian-4-yl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

8-(dimethylamino)-3-[6-(1,1-dioxothian-4-yl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 138534490) has the molecular formula C26H34N4O3S and a molecular weight of 482.65 g/mol. Its IUPAC name is 8-(dimethylamino)-3-[6-(1,1-dioxothian-4-yl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-(dimethylamino)-3-[6-(1,1-dioxothian-4-yl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
PubChem CID138534490
Molecular FormulaC26H34N4O3S
Molecular Weight482.65 g/mol
Exact Mass482.24
IUPAC Name8-(dimethylamino)-3-[6-(1,1-dioxothian-4-yl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1ccc(C3CCS(=O)(=O)CC3)nc1)C(=O)N2
InChIInChI=1S/C26H34N4O3S/c1-29(2)26(21-6-4-3-5-7-21)14-12-25(13-15-26)19-30(24(31)28-25)22-8-9-23(27-18-22)20-10-16-34(32,33)17-11-20/h3-9,18,20H,10-17,19H2,1-2H3,(H,28,31)
InChIKeyBCRQHPOEXAHTOO-UHFFFAOYSA-N
XLogP3.67
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(dimethylamino)-3-[6-(1,1-dioxothian-4-yl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-(dimethylamino)-3-[6-(1,1-dioxothian-4-yl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (CID 138534490) is 8-(dimethylamino)-3-[6-(1,1-dioxothian-4-yl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-(dimethylamino)-3-[6-(1,1-dioxothian-4-yl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-(dimethylamino)-3-[6-(1,1-dioxothian-4-yl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is CN(C)C1(c2ccccc2)CCC2(CC1)CN(c1ccc(C3CCS(=O)(=O)CC3)nc1)C(=O)N2.
What is the InChIKey of 8-(dimethylamino)-3-[6-(1,1-dioxothian-4-yl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is BCRQHPOEXAHTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3S/c1-29(2)26(21-6-4-3-5-7-21)14-12-25(13-15-26)19-30(24(31)28-25)22-8-9-23(27-18-22)20-10-16-34(32,33)17-11-20/h3-9,18,20H,10-17,19H2,1-2H3,(H,28,31).
What are the key properties of 8-(dimethylamino)-3-[6-(1,1-dioxothian-4-yl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
8-(dimethylamino)-3-[6-(1,1-dioxothian-4-yl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 482.65 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(dimethylamino)-3-[6-(1,1-dioxothian-4-yl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 138534490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).