3-methoxy-13-(2-methylsulfanylpyridine-3-carbonyl)-23-(5-oxopyrrolidine-2-carbonyl)-17,20-dioxa-8,13,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one

C36H41N5O7S — CID 172663886

IUPAC3-methoxy-13-(2-methylsulfanylpyridine-3-carbonyl)-23-(5-oxopyrrolidine-2-carbonyl)-17,20-dioxa-8,13,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one
SMILESCOc1ccc2cc1-c1cc3c(c(c1)OCCCN(C(=O)c1cccnc1SC)CCCCNC2=O)OCCN(C(=O)C1CCC(=O)N1)C3
InChIInChI=1S/C36H41N5O7S/c1-46-29-10-8-23-20-27(29)24-19-25-22-41(36(45)28-9-11-31(42)39-28)16-18-48-32(25)30(21-24)47-17-6-15-40(14-4-3-12-37-33(23)43)35(44)26-7-5-13-38-34(26)49-2/h5,7-8,10,13,19-21,28H,3-4,6,9,11-12,14-18,22H2,1-2H3,(H,37,43)(H,39,42)
InChIKeyHEOTWROFCOTBJC-UHFFFAOYSA-N
MW687.82 g/mol
LogP3.91
Rot. Bonds4

About 3-methoxy-13-(2-methylsulfanylpyridine-3-carbonyl)-23-(5-oxopyrrolidine-2-carbonyl)-17,20-dioxa-8,13,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one

3-methoxy-13-(2-methylsulfanylpyridine-3-carbonyl)-23-(5-oxopyrrolidine-2-carbonyl)-17,20-dioxa-8,13,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one (PubChem CID 172663886) has the molecular formula C36H41N5O7S and a molecular weight of 687.82 g/mol. Its IUPAC name is 3-methoxy-13-(2-methylsulfanylpyridine-3-carbonyl)-23-(5-oxopyrrolidine-2-carbonyl)-17,20-dioxa-8,13,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one.

Molecular Properties

Compound Name3-methoxy-13-(2-methylsulfanylpyridine-3-carbonyl)-23-(5-oxopyrrolidine-2-carbonyl)-17,20-dioxa-8,13,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one
PubChem CID172663886
Molecular FormulaC36H41N5O7S
Molecular Weight687.82 g/mol
Exact Mass687.27
IUPAC Name3-methoxy-13-(2-methylsulfanylpyridine-3-carbonyl)-23-(5-oxopyrrolidine-2-carbonyl)-17,20-dioxa-8,13,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one
SMILESCOc1ccc2cc1-c1cc3c(c(c1)OCCCN(C(=O)c1cccnc1SC)CCCCNC2=O)OCCN(C(=O)C1CCC(=O)N1)C3
InChIInChI=1S/C36H41N5O7S/c1-46-29-10-8-23-20-27(29)24-19-25-22-41(36(45)28-9-11-31(42)39-28)16-18-48-32(25)30(21-24)47-17-6-15-40(14-4-3-12-37-33(23)43)35(44)26-7-5-13-38-34(26)49-2/h5,7-8,10,13,19-21,28H,3-4,6,9,11-12,14-18,22H2,1-2H3,(H,37,43)(H,39,42)
InChIKeyHEOTWROFCOTBJC-UHFFFAOYSA-N
XLogP3.91
TPSA139.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.82
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-methoxy-13-(2-methylsulfanylpyridine-3-carbonyl)-23-(5-oxopyrrolidine-2-carbonyl)-17,20-dioxa-8,13,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one with MolForge

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Related Compounds

23-(furan-2-carbonyl)-3-methoxy-13-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)-17,20-dioxa-8,13,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one
CID 172663904
3-methoxy-12-(1-methylimidazole-4-carbonyl)-23-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one
CID 172661587
23-(furan-2-carbonyl)-3-methoxy-12-[2-(3-oxo-1-propan-2-ylpiperazin-2-yl)acetyl]-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one
CID 172673646
N-[2-[12-(2-chloro-6-fluoro-3-methylbenzoyl)-3-methoxy-7-oxo-17,20-dioxa-8,12,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-23-yl]-2-oxoethyl]acetamide
CID 172666346
(5R)-5-[9-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-20-methoxy-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one
CID 162637050
3-[2-[20-methoxy-14-(5-oxopyrrolidine-2-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-2-oxoethyl]quinazolin-4-one
CID 162629391
5-fluoro-13-[3-(tetrazol-1-yl)propanoyl]-22-[(2,4,5-trimethoxyphenyl)methyl]-16,19-dioxa-8,13,22-triazatetracyclo[15.8.1.12,6.018,24]heptacosa-1(25),2(27),3,5,17(26),18(24)-hexaen-7-one
CID 172666351
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CID 163351885
(3S,6S)-5-(3,4-dihydro-2H-chromene-6-carbonyl)-22-methoxy-13-(oxane-4-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
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5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 110689690
5-[4-(3,4-dihydro-2H-chromene-6-carbonyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110816231
(10S)-22-methoxy-7-methyl-14-([1,2]oxazolo[3,4-b]pyridine-3-carbonyl)-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.2.2.05,9]tetracosa-1(22),6,8,20,23-pentaene-12,19-dione
CID 163317168

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-13-(2-methylsulfanylpyridine-3-carbonyl)-23-(5-oxopyrrolidine-2-carbonyl)-17,20-dioxa-8,13,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one?
The IUPAC name of 3-methoxy-13-(2-methylsulfanylpyridine-3-carbonyl)-23-(5-oxopyrrolidine-2-carbonyl)-17,20-dioxa-8,13,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one (CID 172663886) is 3-methoxy-13-(2-methylsulfanylpyridine-3-carbonyl)-23-(5-oxopyrrolidine-2-carbonyl)-17,20-dioxa-8,13,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one.
What is the SMILES notation for 3-methoxy-13-(2-methylsulfanylpyridine-3-carbonyl)-23-(5-oxopyrrolidine-2-carbonyl)-17,20-dioxa-8,13,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one?
The canonical SMILES for 3-methoxy-13-(2-methylsulfanylpyridine-3-carbonyl)-23-(5-oxopyrrolidine-2-carbonyl)-17,20-dioxa-8,13,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one is COc1ccc2cc1-c1cc3c(c(c1)OCCCN(C(=O)c1cccnc1SC)CCCCNC2=O)OCCN(C(=O)C1CCC(=O)N1)C3.
What is the InChIKey of 3-methoxy-13-(2-methylsulfanylpyridine-3-carbonyl)-23-(5-oxopyrrolidine-2-carbonyl)-17,20-dioxa-8,13,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one?
The InChIKey is HEOTWROFCOTBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O7S/c1-46-29-10-8-23-20-27(29)24-19-25-22-41(36(45)28-9-11-31(42)39-28)16-18-48-32(25)30(21-24)47-17-6-15-40(14-4-3-12-37-33(23)43)35(44)26-7-5-13-38-34(26)49-2/h5,7-8,10,13,19-21,28H,3-4,6,9,11-12,14-18,22H2,1-2H3,(H,37,43)(H,39,42).
What are the key properties of 3-methoxy-13-(2-methylsulfanylpyridine-3-carbonyl)-23-(5-oxopyrrolidine-2-carbonyl)-17,20-dioxa-8,13,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one?
3-methoxy-13-(2-methylsulfanylpyridine-3-carbonyl)-23-(5-oxopyrrolidine-2-carbonyl)-17,20-dioxa-8,13,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one has a molecular weight of 687.82 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-13-(2-methylsulfanylpyridine-3-carbonyl)-23-(5-oxopyrrolidine-2-carbonyl)-17,20-dioxa-8,13,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one is sourced from PubChem (CID 172663886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).