2-[4-chloro-6-[[5-(5,6-diamino-1,3-dioxoisoindol-2-yl)-2-pyridinyl]methyl]-2-methoxy-3-pyridinyl]-6-(6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione

C35H24ClN9O5 — CID 123451112

IUPAC2-[4-chloro-6-[[5-(5,6-diamino-1,3-dioxoisoindol-2-yl)-2-pyridinyl]methyl]-2-methoxy-3-pyridinyl]-6-(6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione
SMILESCOc1nc(Cc2ccc(N3C(=O)c4cc(N)c(N)cc4C3=O)cn2)cc(Cl)c1-c1nc2cc3c(cc2[nH]1)C(=O)N(c1ccc(C)nc1)C3=O
InChIInChI=1S/C35H24ClN9O5/c1-15-3-5-18(13-39-15)44-34(48)22-11-27-28(12-23(22)35(44)49)43-30(42-27)29-24(36)8-17(41-31(29)50-2)7-16-4-6-19(14-40-16)45-32(46)20-9-25(37)26(38)10-21(20)33(45)47/h3-6,8-14H,7,37-38H2,1-2H3,(H,42,43)
InChIKeyMUICVJDFKDRMOG-UHFFFAOYSA-N
MW686.09 g/mol
LogP4.74
Rot. Bonds6

About 2-[4-chloro-6-[[5-(5,6-diamino-1,3-dioxoisoindol-2-yl)-2-pyridinyl]methyl]-2-methoxy-3-pyridinyl]-6-(6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione

2-[4-chloro-6-[[5-(5,6-diamino-1,3-dioxoisoindol-2-yl)-2-pyridinyl]methyl]-2-methoxy-3-pyridinyl]-6-(6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione (PubChem CID 123451112) has the molecular formula C35H24ClN9O5 and a molecular weight of 686.09 g/mol. Its IUPAC name is 2-[4-chloro-6-[[5-(5,6-diamino-1,3-dioxoisoindol-2-yl)-2-pyridinyl]methyl]-2-methoxy-3-pyridinyl]-6-(6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione.

Molecular Properties

Compound Name2-[4-chloro-6-[[5-(5,6-diamino-1,3-dioxoisoindol-2-yl)-2-pyridinyl]methyl]-2-methoxy-3-pyridinyl]-6-(6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione
PubChem CID123451112
Molecular FormulaC35H24ClN9O5
Molecular Weight686.09 g/mol
Exact Mass685.16
IUPAC Name2-[4-chloro-6-[[5-(5,6-diamino-1,3-dioxoisoindol-2-yl)-2-pyridinyl]methyl]-2-methoxy-3-pyridinyl]-6-(6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione
SMILESCOc1nc(Cc2ccc(N3C(=O)c4cc(N)c(N)cc4C3=O)cn2)cc(Cl)c1-c1nc2cc3c(cc2[nH]1)C(=O)N(c1ccc(C)nc1)C3=O
InChIInChI=1S/C35H24ClN9O5/c1-15-3-5-18(13-39-15)44-34(48)22-11-27-28(12-23(22)35(44)49)43-30(42-27)29-24(36)8-17(41-31(29)50-2)7-16-4-6-19(14-40-16)45-32(46)20-9-25(37)26(38)10-21(20)33(45)47/h3-6,8-14H,7,37-38H2,1-2H3,(H,42,43)
InChIKeyMUICVJDFKDRMOG-UHFFFAOYSA-N
XLogP4.74
TPSA203.38 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.09
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[4-chloro-6-[[5-(5,6-diamino-1,3-dioxoisoindol-2-yl)-2-pyridinyl]methyl]-2-methoxy-3-pyridinyl]-6-(6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione with MolForge

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Related Compounds

3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)quinoxaline-6-carboxamide
CID 118463808
US20230271949, Example 16
CID 168678369
US20230271949, Example 21
CID 168678374
US20230271949, Example 89
CID 168678442
US20230271949, Example 144
CID 168678497
US20230271949, Example 22
CID 168678375
tert-butyl 4-[2-(4-iodo-2-methoxy-3-pyridinyl)-5,7-dioxo-3H-pyrrolo[3,4-f]benzimidazol-6-yl]piperidine-1-carboxylate
CID 66801977
N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide
CID 59784559
2-(4-Chloro-2-methoxypyridin-3-yl)-6-(6-fluoropyridine-3-yl)imidazo[4,5-f]isoindole-5,7(1H, 6H)-dione
CID 66686722
methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1H-pyrrol-2-ylmethyl)benzimidazole-5-carboxylate
CID 162716102
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(9-methyl-8-oxo-7H-purin-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
CID 170134481
5-[4-[[1-[5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxypyridine-3-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 171554533

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[[5-(5,6-diamino-1,3-dioxoisoindol-2-yl)-2-pyridinyl]methyl]-2-methoxy-3-pyridinyl]-6-(6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione?
The IUPAC name of 2-[4-chloro-6-[[5-(5,6-diamino-1,3-dioxoisoindol-2-yl)-2-pyridinyl]methyl]-2-methoxy-3-pyridinyl]-6-(6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione (CID 123451112) is 2-[4-chloro-6-[[5-(5,6-diamino-1,3-dioxoisoindol-2-yl)-2-pyridinyl]methyl]-2-methoxy-3-pyridinyl]-6-(6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione.
What is the SMILES notation for 2-[4-chloro-6-[[5-(5,6-diamino-1,3-dioxoisoindol-2-yl)-2-pyridinyl]methyl]-2-methoxy-3-pyridinyl]-6-(6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione?
The canonical SMILES for 2-[4-chloro-6-[[5-(5,6-diamino-1,3-dioxoisoindol-2-yl)-2-pyridinyl]methyl]-2-methoxy-3-pyridinyl]-6-(6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione is COc1nc(Cc2ccc(N3C(=O)c4cc(N)c(N)cc4C3=O)cn2)cc(Cl)c1-c1nc2cc3c(cc2[nH]1)C(=O)N(c1ccc(C)nc1)C3=O.
What is the InChIKey of 2-[4-chloro-6-[[5-(5,6-diamino-1,3-dioxoisoindol-2-yl)-2-pyridinyl]methyl]-2-methoxy-3-pyridinyl]-6-(6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione?
The InChIKey is MUICVJDFKDRMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24ClN9O5/c1-15-3-5-18(13-39-15)44-34(48)22-11-27-28(12-23(22)35(44)49)43-30(42-27)29-24(36)8-17(41-31(29)50-2)7-16-4-6-19(14-40-16)45-32(46)20-9-25(37)26(38)10-21(20)33(45)47/h3-6,8-14H,7,37-38H2,1-2H3,(H,42,43).
What are the key properties of 2-[4-chloro-6-[[5-(5,6-diamino-1,3-dioxoisoindol-2-yl)-2-pyridinyl]methyl]-2-methoxy-3-pyridinyl]-6-(6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione?
2-[4-chloro-6-[[5-(5,6-diamino-1,3-dioxoisoindol-2-yl)-2-pyridinyl]methyl]-2-methoxy-3-pyridinyl]-6-(6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione has a molecular weight of 686.09 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[[5-(5,6-diamino-1,3-dioxoisoindol-2-yl)-2-pyridinyl]methyl]-2-methoxy-3-pyridinyl]-6-(6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione is sourced from PubChem (CID 123451112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).