methyl 6-(2,3-dichlorophenyl)sulfanyl-5-methyl-3-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azaspiro[4.5]decan-8-yl]pyridine-2-carboxylate

C28H35Cl2N3O4S — CID 153313118

IUPACmethyl 6-(2,3-dichlorophenyl)sulfanyl-5-methyl-3-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azaspiro[4.5]decan-8-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Sc2cccc(Cl)c2Cl)c(C)cc1N1CCC2(CCC[C@H]2NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H35Cl2N3O4S/c1-17-16-19(23(25(34)36-5)32-24(17)38-20-9-6-8-18(29)22(20)30)33-14-12-28(13-15-33)11-7-10-21(28)31-26(35)37-27(2,3)4/h6,8-9,16,21H,7,10-15H2,1-5H3,(H,31,35)/t21-/m1/s1
InChIKeyUXUZATCUIQWVDJ-OAQYLSRUSA-N
MW580.58 g/mol
LogP7.30
Rot. Bonds5

About methyl 6-(2,3-dichlorophenyl)sulfanyl-5-methyl-3-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azaspiro[4.5]decan-8-yl]pyridine-2-carboxylate

methyl 6-(2,3-dichlorophenyl)sulfanyl-5-methyl-3-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azaspiro[4.5]decan-8-yl]pyridine-2-carboxylate (PubChem CID 153313118) has the molecular formula C28H35Cl2N3O4S and a molecular weight of 580.58 g/mol. Its IUPAC name is methyl 6-(2,3-dichlorophenyl)sulfanyl-5-methyl-3-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azaspiro[4.5]decan-8-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,3-dichlorophenyl)sulfanyl-5-methyl-3-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azaspiro[4.5]decan-8-yl]pyridine-2-carboxylate
PubChem CID153313118
Molecular FormulaC28H35Cl2N3O4S
Molecular Weight580.58 g/mol
Exact Mass579.17
IUPAC Namemethyl 6-(2,3-dichlorophenyl)sulfanyl-5-methyl-3-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azaspiro[4.5]decan-8-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Sc2cccc(Cl)c2Cl)c(C)cc1N1CCC2(CCC[C@H]2NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H35Cl2N3O4S/c1-17-16-19(23(25(34)36-5)32-24(17)38-20-9-6-8-18(29)22(20)30)33-14-12-28(13-15-33)11-7-10-21(28)31-26(35)37-27(2,3)4/h6,8-9,16,21H,7,10-15H2,1-5H3,(H,31,35)/t21-/m1/s1
InChIKeyUXUZATCUIQWVDJ-OAQYLSRUSA-N
XLogP7.30
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.58
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-(2,3-dichlorophenyl)sulfanyl-5-methyl-3-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azaspiro[4.5]decan-8-yl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,3-dichlorophenyl)sulfanyl-5-methyl-3-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azaspiro[4.5]decan-8-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-(2,3-dichlorophenyl)sulfanyl-5-methyl-3-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azaspiro[4.5]decan-8-yl]pyridine-2-carboxylate (CID 153313118) is methyl 6-(2,3-dichlorophenyl)sulfanyl-5-methyl-3-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azaspiro[4.5]decan-8-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(2,3-dichlorophenyl)sulfanyl-5-methyl-3-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azaspiro[4.5]decan-8-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-(2,3-dichlorophenyl)sulfanyl-5-methyl-3-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azaspiro[4.5]decan-8-yl]pyridine-2-carboxylate is COC(=O)c1nc(Sc2cccc(Cl)c2Cl)c(C)cc1N1CCC2(CCC[C@H]2NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of methyl 6-(2,3-dichlorophenyl)sulfanyl-5-methyl-3-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azaspiro[4.5]decan-8-yl]pyridine-2-carboxylate?
The InChIKey is UXUZATCUIQWVDJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H35Cl2N3O4S/c1-17-16-19(23(25(34)36-5)32-24(17)38-20-9-6-8-18(29)22(20)30)33-14-12-28(13-15-33)11-7-10-21(28)31-26(35)37-27(2,3)4/h6,8-9,16,21H,7,10-15H2,1-5H3,(H,31,35)/t21-/m1/s1.
What are the key properties of methyl 6-(2,3-dichlorophenyl)sulfanyl-5-methyl-3-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azaspiro[4.5]decan-8-yl]pyridine-2-carboxylate?
methyl 6-(2,3-dichlorophenyl)sulfanyl-5-methyl-3-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azaspiro[4.5]decan-8-yl]pyridine-2-carboxylate has a molecular weight of 580.58 g/mol, XLogP of 7.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,3-dichlorophenyl)sulfanyl-5-methyl-3-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azaspiro[4.5]decan-8-yl]pyridine-2-carboxylate is sourced from PubChem (CID 153313118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).