2-[[5-(2,2-dimethylpropyl)-2-methylphenyl]methyl]-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide

C23H30N2O2S — CID 146412898

IUPAC2-[[5-(2,2-dimethylpropyl)-2-methylphenyl]methyl]-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide
SMILESCc1cnc2c(c1)S(=O)N(Cc1cc(CC(C)(C)C)ccc1C)CC1(CC1)O2
InChIInChI=1S/C23H30N2O2S/c1-16-10-20-21(24-13-16)27-23(8-9-23)15-25(28(20)26)14-19-11-18(7-6-17(19)2)12-22(3,4)5/h6-7,10-11,13H,8-9,12,14-15H2,1-5H3
InChIKeyDMVVTULTUOSBGB-UHFFFAOYSA-N
MW398.57 g/mol
LogP4.74
Rot. Bonds3

About 2-[[5-(2,2-dimethylpropyl)-2-methylphenyl]methyl]-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide

2-[[5-(2,2-dimethylpropyl)-2-methylphenyl]methyl]-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide (PubChem CID 146412898) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is 2-[[5-(2,2-dimethylpropyl)-2-methylphenyl]methyl]-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide.

Molecular Properties

Compound Name2-[[5-(2,2-dimethylpropyl)-2-methylphenyl]methyl]-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide
PubChem CID146412898
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Name2-[[5-(2,2-dimethylpropyl)-2-methylphenyl]methyl]-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide
SMILESCc1cnc2c(c1)S(=O)N(Cc1cc(CC(C)(C)C)ccc1C)CC1(CC1)O2
InChIInChI=1S/C23H30N2O2S/c1-16-10-20-21(24-13-16)27-23(8-9-23)15-25(28(20)26)14-19-11-18(7-6-17(19)2)12-22(3,4)5/h6-7,10-11,13H,8-9,12,14-15H2,1-5H3
InChIKeyDMVVTULTUOSBGB-UHFFFAOYSA-N
XLogP4.74
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[[5-(2,2-dimethylpropyl)-2-methylphenyl]methyl]-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,2-dimethylpropyl)-2-methylphenyl]methyl]-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide?
The IUPAC name of 2-[[5-(2,2-dimethylpropyl)-2-methylphenyl]methyl]-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide (CID 146412898) is 2-[[5-(2,2-dimethylpropyl)-2-methylphenyl]methyl]-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide.
What is the SMILES notation for 2-[[5-(2,2-dimethylpropyl)-2-methylphenyl]methyl]-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide?
The canonical SMILES for 2-[[5-(2,2-dimethylpropyl)-2-methylphenyl]methyl]-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide is Cc1cnc2c(c1)S(=O)N(Cc1cc(CC(C)(C)C)ccc1C)CC1(CC1)O2.
What is the InChIKey of 2-[[5-(2,2-dimethylpropyl)-2-methylphenyl]methyl]-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide?
The InChIKey is DMVVTULTUOSBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-16-10-20-21(24-13-16)27-23(8-9-23)15-25(28(20)26)14-19-11-18(7-6-17(19)2)12-22(3,4)5/h6-7,10-11,13H,8-9,12,14-15H2,1-5H3.
What are the key properties of 2-[[5-(2,2-dimethylpropyl)-2-methylphenyl]methyl]-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide?
2-[[5-(2,2-dimethylpropyl)-2-methylphenyl]methyl]-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide has a molecular weight of 398.57 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,2-dimethylpropyl)-2-methylphenyl]methyl]-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide is sourced from PubChem (CID 146412898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).