methyl 3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate

C22H34N2O6S — CID 67520068

IUPACmethyl 3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)c1cc2c(n(CCCS(C)(=O)=O)c1=O)CCCCCC2)C(C)C
InChIInChI=1S/C22H34N2O6S/c1-15(2)19(22(27)30-3)23-20(25)17-14-16-10-7-5-6-8-11-18(16)24(21(17)26)12-9-13-31(4,28)29/h14-15,19H,5-13H2,1-4H3,(H,23,25)
InChIKeyIWDCCVWDNFXMFR-UHFFFAOYSA-N
MW454.59 g/mol
LogP1.87
Rot. Bonds8

About methyl 3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate

methyl 3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate (PubChem CID 67520068) has the molecular formula C22H34N2O6S and a molecular weight of 454.59 g/mol. Its IUPAC name is methyl 3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate
PubChem CID67520068
Molecular FormulaC22H34N2O6S
Molecular Weight454.59 g/mol
Exact Mass454.21
IUPAC Namemethyl 3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)c1cc2c(n(CCCS(C)(=O)=O)c1=O)CCCCCC2)C(C)C
InChIInChI=1S/C22H34N2O6S/c1-15(2)19(22(27)30-3)23-20(25)17-14-16-10-7-5-6-8-11-18(16)24(21(17)26)12-9-13-31(4,28)29/h14-15,19H,5-13H2,1-4H3,(H,23,25)
InChIKeyIWDCCVWDNFXMFR-UHFFFAOYSA-N
XLogP1.87
TPSA111.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate with MolForge

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Related Compounds

3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoic acid
CID 69493567
methyl (2R)-2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-3-methylbutanoate
CID 69474412
methyl 2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-3-methylbutanoate
CID 67520066
methyl (2S)-3-methyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate
CID 69475366
methyl 2-[[1-(1,3-dioxan-2-ylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoate
CID 67520080
(2S)-2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-3-methylbutanoic acid
CID 69475515
(2S)-3-methyl-2-[(2-oxo-1-prop-2-enyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]butanoic acid
CID 69474063
methyl (2R)-2-[(1-butyl-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl)amino]-2-phenylacetate
CID 69475107
1-butyl-N-(1-hydroxy-3-phenylpropan-2-yl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 77306566
1-butyl-N-[(4-methoxyphenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 23587757
methyl (2R)-3-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)butanoate
CID 51681667
1-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 70696000

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate (CID 67520068) is methyl 3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate is COC(=O)C(NC(=O)c1cc2c(n(CCCS(C)(=O)=O)c1=O)CCCCCC2)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate?
The InChIKey is IWDCCVWDNFXMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O6S/c1-15(2)19(22(27)30-3)23-20(25)17-14-16-10-7-5-6-8-11-18(16)24(21(17)26)12-9-13-31(4,28)29/h14-15,19H,5-13H2,1-4H3,(H,23,25).
What are the key properties of methyl 3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate?
methyl 3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate has a molecular weight of 454.59 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate is sourced from PubChem (CID 67520068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).