tert-butyl (1R,9S,12S)-4-methoxy-12-(2-methoxy-2-oxoethyl)-13-methylidene-16-(4-methylphenyl)sulfonyl-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2(7),3,5-triene-8-carboxylate

C31H38N2O7S — CID 42636544

IUPACtert-butyl (1R,9S,12S)-4-methoxy-12-(2-methoxy-2-oxoethyl)-13-methylidene-16-(4-methylphenyl)sulfonyl-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2(7),3,5-triene-8-carboxylate
SMILESC=C1[C@H](CC(=O)OC)CC[C@@]23N(C(=O)OC(C)(C)C)c4ccc(OC)cc4[C@@]12CCN3S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H38N2O7S/c1-20-8-11-24(12-9-20)41(36,37)32-17-16-30-21(2)22(18-27(34)39-7)14-15-31(30,32)33(28(35)40-29(3,4)5)26-13-10-23(38-6)19-25(26)30/h8-13,19,22H,2,14-18H2,1,3-7H3/t22-,30+,31+/m0/s1
InChIKeyNMWOPTCQEGXGJS-PWUXPHIYSA-N
MW582.72 g/mol
LogP5.32
Rot. Bonds5

About tert-butyl (1R,9S,12S)-4-methoxy-12-(2-methoxy-2-oxoethyl)-13-methylidene-16-(4-methylphenyl)sulfonyl-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2(7),3,5-triene-8-carboxylate

tert-butyl (1R,9S,12S)-4-methoxy-12-(2-methoxy-2-oxoethyl)-13-methylidene-16-(4-methylphenyl)sulfonyl-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2(7),3,5-triene-8-carboxylate (PubChem CID 42636544) has the molecular formula C31H38N2O7S and a molecular weight of 582.72 g/mol. Its IUPAC name is tert-butyl (1R,9S,12S)-4-methoxy-12-(2-methoxy-2-oxoethyl)-13-methylidene-16-(4-methylphenyl)sulfonyl-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2(7),3,5-triene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,9S,12S)-4-methoxy-12-(2-methoxy-2-oxoethyl)-13-methylidene-16-(4-methylphenyl)sulfonyl-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2(7),3,5-triene-8-carboxylate
PubChem CID42636544
Molecular FormulaC31H38N2O7S
Molecular Weight582.72 g/mol
Exact Mass582.24
IUPAC Nametert-butyl (1R,9S,12S)-4-methoxy-12-(2-methoxy-2-oxoethyl)-13-methylidene-16-(4-methylphenyl)sulfonyl-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2(7),3,5-triene-8-carboxylate
SMILESC=C1[C@H](CC(=O)OC)CC[C@@]23N(C(=O)OC(C)(C)C)c4ccc(OC)cc4[C@@]12CCN3S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H38N2O7S/c1-20-8-11-24(12-9-20)41(36,37)32-17-16-30-21(2)22(18-27(34)39-7)14-15-31(30,32)33(28(35)40-29(3,4)5)26-13-10-23(38-6)19-25(26)30/h8-13,19,22H,2,14-18H2,1,3-7H3/t22-,30+,31+/m0/s1
InChIKeyNMWOPTCQEGXGJS-PWUXPHIYSA-N
XLogP5.32
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.72
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-ethenyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-methoxyphenol
CID 10949089
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
tert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate
CID 52918623
tert-butyl (1R)-1-(2-ethoxy-2-oxoethyl)-5-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 125248067
methyl 2-[5-methylidene-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 101233883
methyl 2-[(3S)-1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.6]undecan-3-yl]acetate
CID 177434573
tert-butyl (1R,9R,12R)-12-ethenyl-13-(2-hydroxyethyl)-4-methoxy-8,13-diazapentacyclo[10.3.2.01,9.02,7.09,16]heptadeca-2(7),3,5-triene-8-carboxylate
CID 102113031
methyl 2-[7-(4-methylphenyl)sulfonyl-6-oxo-7-azaspiro[4.5]decan-8-yl]acetate
CID 177217736
tert-butyl (2S,5R)-2-formyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 155606088
8-methoxy-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-4-ol
CID 10712674
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 61009164
N-(2-butoxy-5-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 55675300

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,9S,12S)-4-methoxy-12-(2-methoxy-2-oxoethyl)-13-methylidene-16-(4-methylphenyl)sulfonyl-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2(7),3,5-triene-8-carboxylate?
The IUPAC name of tert-butyl (1R,9S,12S)-4-methoxy-12-(2-methoxy-2-oxoethyl)-13-methylidene-16-(4-methylphenyl)sulfonyl-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2(7),3,5-triene-8-carboxylate (CID 42636544) is tert-butyl (1R,9S,12S)-4-methoxy-12-(2-methoxy-2-oxoethyl)-13-methylidene-16-(4-methylphenyl)sulfonyl-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2(7),3,5-triene-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,9S,12S)-4-methoxy-12-(2-methoxy-2-oxoethyl)-13-methylidene-16-(4-methylphenyl)sulfonyl-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2(7),3,5-triene-8-carboxylate?
The canonical SMILES for tert-butyl (1R,9S,12S)-4-methoxy-12-(2-methoxy-2-oxoethyl)-13-methylidene-16-(4-methylphenyl)sulfonyl-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2(7),3,5-triene-8-carboxylate is C=C1[C@H](CC(=O)OC)CC[C@@]23N(C(=O)OC(C)(C)C)c4ccc(OC)cc4[C@@]12CCN3S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl (1R,9S,12S)-4-methoxy-12-(2-methoxy-2-oxoethyl)-13-methylidene-16-(4-methylphenyl)sulfonyl-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2(7),3,5-triene-8-carboxylate?
The InChIKey is NMWOPTCQEGXGJS-PWUXPHIYSA-N. The full InChI is InChI=1S/C31H38N2O7S/c1-20-8-11-24(12-9-20)41(36,37)32-17-16-30-21(2)22(18-27(34)39-7)14-15-31(30,32)33(28(35)40-29(3,4)5)26-13-10-23(38-6)19-25(26)30/h8-13,19,22H,2,14-18H2,1,3-7H3/t22-,30+,31+/m0/s1.
What are the key properties of tert-butyl (1R,9S,12S)-4-methoxy-12-(2-methoxy-2-oxoethyl)-13-methylidene-16-(4-methylphenyl)sulfonyl-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2(7),3,5-triene-8-carboxylate?
tert-butyl (1R,9S,12S)-4-methoxy-12-(2-methoxy-2-oxoethyl)-13-methylidene-16-(4-methylphenyl)sulfonyl-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2(7),3,5-triene-8-carboxylate has a molecular weight of 582.72 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,9S,12S)-4-methoxy-12-(2-methoxy-2-oxoethyl)-13-methylidene-16-(4-methylphenyl)sulfonyl-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2(7),3,5-triene-8-carboxylate is sourced from PubChem (CID 42636544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).