4-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid

C22H22N6O3 — CID 177147321

IUPAC4-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid
SMILESCCN1CC2CN(c3ncc4c(=O)c(C(=O)O)c5[nH]c6ccccc6n5c4n3)CC2C1
InChIInChI=1S/C22H22N6O3/c1-2-26-8-12-10-27(11-13(12)9-26)22-23-7-14-18(29)17(21(30)31)20-24-15-5-3-4-6-16(15)28(20)19(14)25-22/h3-7,12-13,24H,2,8-11H2,1H3,(H,30,31)
InChIKeyOJSXYYUYONHWND-UHFFFAOYSA-N
MW418.46 g/mol
LogP1.81
Rot. Bonds3

About 4-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid

4-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid (PubChem CID 177147321) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 4-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid.

Molecular Properties

Compound Name4-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid
PubChem CID177147321
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name4-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid
SMILESCCN1CC2CN(c3ncc4c(=O)c(C(=O)O)c5[nH]c6ccccc6n5c4n3)CC2C1
InChIInChI=1S/C22H22N6O3/c1-2-26-8-12-10-27(11-13(12)9-26)22-23-7-14-18(29)17(21(30)31)20-24-15-5-3-4-6-16(15)28(20)19(14)25-22/h3-7,12-13,24H,2,8-11H2,1H3,(H,30,31)
InChIKeyOJSXYYUYONHWND-UHFFFAOYSA-N
XLogP1.81
TPSA106.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid with MolForge

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Related Compounds

tert-butyl 2-[[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carbonyl]amino]methyl]pyrrolidine-1-carboxylate
CID 177044038
4-(4-methylpiperazin-1-yl)-8-oxo-N-piperidin-4-yl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide
CID 177044029
4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid
CID 177147285
ethyl 5-oxo-7H-benzimidazolo[1,2-a]quinoline-6-carboxylate
CID 122523532
ethyl 5-chloro-9-oxo-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaene-10-carboxylate
CID 25234192
9-(3-aminopyrrolidine-1-carbonyl)-4-piperazin-1-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one
CID 177043975
2-[4-(1-benzofuran-2-carbonylamino)piperidin-1-yl]-5-oxo-N-(2-pyrrolidin-1-ylethyl)-7H-benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 71021744
ethyl 10H-indolo[1,2-a]benzimidazole-11-carboxylate
CID 102334118
2-[3-(morpholine-4-carbonyl)phenyl]-5-oxo-N-(2-pyrrolidin-1-ylethyl)-7H-benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 122692050
8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid;2-hydroxy-2-phenylacetic acid
CID 174466168
4-(4-acetylpiperazin-1-yl)-11-methyl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one
CID 59516503
6-(1,3-benzoxazol-2-yl)-8-ethyl-2-piperazin-1-ylpyrido[2,3-d]pyrimidin-5-one
CID 51356986

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid?
The IUPAC name of 4-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid (CID 177147321) is 4-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid.
What is the SMILES notation for 4-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid?
The canonical SMILES for 4-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid is CCN1CC2CN(c3ncc4c(=O)c(C(=O)O)c5[nH]c6ccccc6n5c4n3)CC2C1.
What is the InChIKey of 4-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid?
The InChIKey is OJSXYYUYONHWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-2-26-8-12-10-27(11-13(12)9-26)22-23-7-14-18(29)17(21(30)31)20-24-15-5-3-4-6-16(15)28(20)19(14)25-22/h3-7,12-13,24H,2,8-11H2,1H3,(H,30,31).
What are the key properties of 4-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid?
4-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid has a molecular weight of 418.46 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid is sourced from PubChem (CID 177147321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).