4,5-dimethoxy-8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one

C20H22N4O4S — CID 6498447

IUPAC4,5-dimethoxy-8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one
SMILESCOc1cc2c3nc4n(c(=O)c3n(CC(=O)N3CCCC3)c2cc1OC)CCS4
InChIInChI=1S/C20H22N4O4S/c1-27-14-9-12-13(10-15(14)28-2)24(11-16(25)22-5-3-4-6-22)18-17(12)21-20-23(19(18)26)7-8-29-20/h9-10H,3-8,11H2,1-2H3
InChIKeyPGIVKPAHZGUPLM-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.10
Rot. Bonds4

About 4,5-dimethoxy-8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one

4,5-dimethoxy-8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one (PubChem CID 6498447) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 4,5-dimethoxy-8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one.

Molecular Properties

Compound Name4,5-dimethoxy-8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one
PubChem CID6498447
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name4,5-dimethoxy-8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one
SMILESCOc1cc2c3nc4n(c(=O)c3n(CC(=O)N3CCCC3)c2cc1OC)CCS4
InChIInChI=1S/C20H22N4O4S/c1-27-14-9-12-13(10-15(14)28-2)24(11-16(25)22-5-3-4-6-22)18-17(12)21-20-23(19(18)26)7-8-29-20/h9-10H,3-8,11H2,1-2H3
InChIKeyPGIVKPAHZGUPLM-UHFFFAOYSA-N
XLogP2.10
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4,5-dimethoxy-8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one with MolForge

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Related Compounds

4-fluoro-8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-10-one
CID 6498438
2-(4-methyl-10-oxo-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-8-yl)acetamide
CID 7708947
N-[(2S)-butan-2-yl]-2-(4-methoxy-10-oxo-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-8-yl)acetamide
CID 7692924
2-(13-methoxy-2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-17-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40962258
6,7-dimethoxy-1,2-dihydro-[1,3]thiazolo[3,2-a]benzimidazole
CID 850181
N-(furan-2-ylmethyl)-2-(4-methyl-10-oxo-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-8-yl)acetamide
CID 6498433
17-[(2-chlorophenyl)methyl]-13-methoxy-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-2-one
CID 7709364
2-(13-fluoro-2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-17-yl)-N-(furan-2-ylmethyl)acetamide
CID 7692932
2-(2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-17-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 40902235
17-benzyl-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-2-one
CID 7694005
6-[(3,4-dimethoxyphenyl)-(7-hydroxy-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 135463080
6,7-dimethoxy-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione
CID 50793415

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one?
The IUPAC name of 4,5-dimethoxy-8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one (CID 6498447) is 4,5-dimethoxy-8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one.
What is the SMILES notation for 4,5-dimethoxy-8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one?
The canonical SMILES for 4,5-dimethoxy-8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one is COc1cc2c3nc4n(c(=O)c3n(CC(=O)N3CCCC3)c2cc1OC)CCS4.
What is the InChIKey of 4,5-dimethoxy-8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one?
The InChIKey is PGIVKPAHZGUPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-27-14-9-12-13(10-15(14)28-2)24(11-16(25)22-5-3-4-6-22)18-17(12)21-20-23(19(18)26)7-8-29-20/h9-10H,3-8,11H2,1-2H3.
What are the key properties of 4,5-dimethoxy-8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one?
4,5-dimethoxy-8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one has a molecular weight of 414.49 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one is sourced from PubChem (CID 6498447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).