4-methyl-5-[2-[4-(6-methylsulfonyl-3-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3H-2-benzofuran-1-one

C25H31N3O5S — CID 134549261

IUPAC4-methyl-5-[2-[4-(6-methylsulfonyl-3-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3H-2-benzofuran-1-one
SMILESCc1c(CCN2CCC3(CC2)CN(c2ccc(S(C)(=O)=O)nc2)CCO3)ccc2c1COC2=O
InChIInChI=1S/C25H31N3O5S/c1-18-19(3-5-21-22(18)16-32-24(21)29)7-10-27-11-8-25(9-12-27)17-28(13-14-33-25)20-4-6-23(26-15-20)34(2,30)31/h3-6,15H,7-14,16-17H2,1-2H3
InChIKeyKMYXTLBVKDZRPP-UHFFFAOYSA-N
MW485.61 g/mol
LogP2.38
Rot. Bonds5

About 4-methyl-5-[2-[4-(6-methylsulfonyl-3-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3H-2-benzofuran-1-one

4-methyl-5-[2-[4-(6-methylsulfonyl-3-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3H-2-benzofuran-1-one (PubChem CID 134549261) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is 4-methyl-5-[2-[4-(6-methylsulfonyl-3-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4-methyl-5-[2-[4-(6-methylsulfonyl-3-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3H-2-benzofuran-1-one
PubChem CID134549261
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Name4-methyl-5-[2-[4-(6-methylsulfonyl-3-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3H-2-benzofuran-1-one
SMILESCc1c(CCN2CCC3(CC2)CN(c2ccc(S(C)(=O)=O)nc2)CCO3)ccc2c1COC2=O
InChIInChI=1S/C25H31N3O5S/c1-18-19(3-5-21-22(18)16-32-24(21)29)7-10-27-11-8-25(9-12-27)17-28(13-14-33-25)20-4-6-23(26-15-20)34(2,30)31/h3-6,15H,7-14,16-17H2,1-2H3
InChIKeyKMYXTLBVKDZRPP-UHFFFAOYSA-N
XLogP2.38
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-methyl-5-[2-[4-(6-methylsulfonyl-3-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3H-2-benzofuran-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-2-carbonitrile
CID 134549297
4-methyl-5-[2-[2-(5-methylsulfonyl-2-pyridinyl)-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]-3H-2-benzofuran-1-one
CID 130388379
4-methyl-5-[2-[2-(5-methylsulfonyl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one
CID 144785639
5-[2-[2-(2-methoxy-4-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 145069647
4-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-2-carbonitrile
CID 134549266
8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-(5-oxo-2H-furan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 139303136
8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-(1-methyl-6-oxopyridazin-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 145069650
9-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-4-(1-methyl-6-oxopyridazin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
CID 145074163
8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(2-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 145069621
8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-oxo-2H-furan-3-yl)-2,8-diazaspiro[4.5]decan-3-one
CID 144557635
4-methoxy-6-[7-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyridine-3-carbonitrile
CID 130388380
8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 72725268

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[2-[4-(6-methylsulfonyl-3-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 4-methyl-5-[2-[4-(6-methylsulfonyl-3-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3H-2-benzofuran-1-one (CID 134549261) is 4-methyl-5-[2-[4-(6-methylsulfonyl-3-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 4-methyl-5-[2-[4-(6-methylsulfonyl-3-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 4-methyl-5-[2-[4-(6-methylsulfonyl-3-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3H-2-benzofuran-1-one is Cc1c(CCN2CCC3(CC2)CN(c2ccc(S(C)(=O)=O)nc2)CCO3)ccc2c1COC2=O.
What is the InChIKey of 4-methyl-5-[2-[4-(6-methylsulfonyl-3-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3H-2-benzofuran-1-one?
The InChIKey is KMYXTLBVKDZRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-18-19(3-5-21-22(18)16-32-24(21)29)7-10-27-11-8-25(9-12-27)17-28(13-14-33-25)20-4-6-23(26-15-20)34(2,30)31/h3-6,15H,7-14,16-17H2,1-2H3.
What are the key properties of 4-methyl-5-[2-[4-(6-methylsulfonyl-3-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3H-2-benzofuran-1-one?
4-methyl-5-[2-[4-(6-methylsulfonyl-3-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3H-2-benzofuran-1-one has a molecular weight of 485.61 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[2-[4-(6-methylsulfonyl-3-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 134549261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).