2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[3-[[5-[1,3-dimethyl-7-[(1S)-1-phenylethyl]imidazo[4,5-f]indazol-6-yl]-3-methyl-2-oxo-1-pyridinyl]methyl]phenyl]ethyl]-6,7,7-trimethylpyrrolo[3,4-f]benzimidazol-5-one

C52H51N9O3 — CID 144956290

IUPAC2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[3-[[5-[1,3-dimethyl-7-[(1S)-1-phenylethyl]imidazo[4,5-f]indazol-6-yl]-3-methyl-2-oxo-1-pyridinyl]methyl]phenyl]ethyl]-6,7,7-trimethylpyrrolo[3,4-f]benzimidazol-5-one
SMILESCc1cc(-c2nc3cc4c(cc3n2[C@@H](C)c2cccc(Cn3cc(-c5nc6cc7c(C)nn(C)c7cc6n5[C@@H](C)c5ccccc5)cc(C)c3=O)c2)C(=O)N(C)C4(C)C)cn(C)c1=O
InChIInChI=1S/C52H51N9O3/c1-29-19-37(27-56(8)49(29)62)47-54-43-24-41-40(51(64)57(9)52(41,6)7)23-45(43)61(47)33(5)36-18-14-15-34(21-36)26-59-28-38(20-30(2)50(59)63)48-53-42-22-39-31(3)55-58(10)44(39)25-46(42)60(48)32(4)35-16-12-11-13-17-35/h11-25,27-28,32-33H,26H2,1-10H3/t32-,33-/m0/s1
InChIKeyGCSRIURYCOMHRO-LQJZCPKCSA-N
MW850.04 g/mol
LogP8.98
Rot. Bonds8

About 2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[3-[[5-[1,3-dimethyl-7-[(1S)-1-phenylethyl]imidazo[4,5-f]indazol-6-yl]-3-methyl-2-oxo-1-pyridinyl]methyl]phenyl]ethyl]-6,7,7-trimethylpyrrolo[3,4-f]benzimidazol-5-one

2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[3-[[5-[1,3-dimethyl-7-[(1S)-1-phenylethyl]imidazo[4,5-f]indazol-6-yl]-3-methyl-2-oxo-1-pyridinyl]methyl]phenyl]ethyl]-6,7,7-trimethylpyrrolo[3,4-f]benzimidazol-5-one (PubChem CID 144956290) has the molecular formula C52H51N9O3 and a molecular weight of 850.04 g/mol. Its IUPAC name is 2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[3-[[5-[1,3-dimethyl-7-[(1S)-1-phenylethyl]imidazo[4,5-f]indazol-6-yl]-3-methyl-2-oxo-1-pyridinyl]methyl]phenyl]ethyl]-6,7,7-trimethylpyrrolo[3,4-f]benzimidazol-5-one.

Molecular Properties

Compound Name2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[3-[[5-[1,3-dimethyl-7-[(1S)-1-phenylethyl]imidazo[4,5-f]indazol-6-yl]-3-methyl-2-oxo-1-pyridinyl]methyl]phenyl]ethyl]-6,7,7-trimethylpyrrolo[3,4-f]benzimidazol-5-one
PubChem CID144956290
Molecular FormulaC52H51N9O3
Molecular Weight850.04 g/mol
Exact Mass849.41
IUPAC Name2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[3-[[5-[1,3-dimethyl-7-[(1S)-1-phenylethyl]imidazo[4,5-f]indazol-6-yl]-3-methyl-2-oxo-1-pyridinyl]methyl]phenyl]ethyl]-6,7,7-trimethylpyrrolo[3,4-f]benzimidazol-5-one
SMILESCc1cc(-c2nc3cc4c(cc3n2[C@@H](C)c2cccc(Cn3cc(-c5nc6cc7c(C)nn(C)c7cc6n5[C@@H](C)c5ccccc5)cc(C)c3=O)c2)C(=O)N(C)C4(C)C)cn(C)c1=O
InChIInChI=1S/C52H51N9O3/c1-29-19-37(27-56(8)49(29)62)47-54-43-24-41-40(51(64)57(9)52(41,6)7)23-45(43)61(47)33(5)36-18-14-15-34(21-36)26-59-28-38(20-30(2)50(59)63)48-53-42-22-39-31(3)55-58(10)44(39)25-46(42)60(48)32(4)35-16-12-11-13-17-35/h11-25,27-28,32-33H,26H2,1-10H3/t32-,33-/m0/s1
InChIKeyGCSRIURYCOMHRO-LQJZCPKCSA-N
XLogP8.98
TPSA117.77 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.04
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[3-[[5-[1,3-dimethyl-7-[(1S)-1-phenylethyl]imidazo[4,5-f]indazol-6-yl]-3-methyl-2-oxo-1-pyridinyl]methyl]phenyl]ethyl]-6,7,7-trimethylpyrrolo[3,4-f]benzimidazol-5-one with MolForge

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Related Compounds

2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6,7,7-trimethyl-3-[(1S)-1-phenylethyl]pyrrolo[3,4-f]benzimidazol-5-one
CID 118509532
5-[6-amino-1-(1-phenylethyl)imidazo[4,5-c]pyridin-2-yl]-1,3-dimethylpyridin-2-one
CID 123378917
5-(1-benzyl-4-phenylimidazol-2-yl)-1,3-dimethylpyridin-2-one
CID 134306306
2-(4,6-dimethyl-5-oxopyrazin-2-yl)-7,7-dimethyl-3-[(1S)-1-phenylethyl]-5-propan-2-ylpyrrolo[3,2-f]benzimidazol-6-one
CID 118509527
5-[1-[(2S)-1-hydroxypropan-2-yl]benzimidazol-2-yl]-1,3-dimethylpyridin-2-one
CID 142740601
N-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methyl-1-(1-phenylethyl)benzimidazol-4-yl]methanesulfinamide
CID 145172122
N-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methyl-1-(1-phenylethyl)benzimidazol-4-yl]methanesulfonamide
CID 122623627
5-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]-1,3-dimethylpyridin-2-one
CID 134306292
5-(1-ethylbenzimidazol-2-yl)-1,3-dimethylpyridin-2-one
CID 142740590
5-[1-benzyl-4-(piperidine-1-carbonyl)imidazol-2-yl]-1,3-dimethylpyridin-2-one
CID 134316049
5,6-dimethyl-1-(1-phenylethyl)benzimidazol-2-amine
CID 82359041
1,3-dimethyl-5-[1-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]benzimidazol-2-yl]pyridin-2-one
CID 126619697

Frequently Asked Questions

What is the IUPAC name of 2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[3-[[5-[1,3-dimethyl-7-[(1S)-1-phenylethyl]imidazo[4,5-f]indazol-6-yl]-3-methyl-2-oxo-1-pyridinyl]methyl]phenyl]ethyl]-6,7,7-trimethylpyrrolo[3,4-f]benzimidazol-5-one?
The IUPAC name of 2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[3-[[5-[1,3-dimethyl-7-[(1S)-1-phenylethyl]imidazo[4,5-f]indazol-6-yl]-3-methyl-2-oxo-1-pyridinyl]methyl]phenyl]ethyl]-6,7,7-trimethylpyrrolo[3,4-f]benzimidazol-5-one (CID 144956290) is 2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[3-[[5-[1,3-dimethyl-7-[(1S)-1-phenylethyl]imidazo[4,5-f]indazol-6-yl]-3-methyl-2-oxo-1-pyridinyl]methyl]phenyl]ethyl]-6,7,7-trimethylpyrrolo[3,4-f]benzimidazol-5-one.
What is the SMILES notation for 2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[3-[[5-[1,3-dimethyl-7-[(1S)-1-phenylethyl]imidazo[4,5-f]indazol-6-yl]-3-methyl-2-oxo-1-pyridinyl]methyl]phenyl]ethyl]-6,7,7-trimethylpyrrolo[3,4-f]benzimidazol-5-one?
The canonical SMILES for 2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[3-[[5-[1,3-dimethyl-7-[(1S)-1-phenylethyl]imidazo[4,5-f]indazol-6-yl]-3-methyl-2-oxo-1-pyridinyl]methyl]phenyl]ethyl]-6,7,7-trimethylpyrrolo[3,4-f]benzimidazol-5-one is Cc1cc(-c2nc3cc4c(cc3n2[C@@H](C)c2cccc(Cn3cc(-c5nc6cc7c(C)nn(C)c7cc6n5[C@@H](C)c5ccccc5)cc(C)c3=O)c2)C(=O)N(C)C4(C)C)cn(C)c1=O.
What is the InChIKey of 2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[3-[[5-[1,3-dimethyl-7-[(1S)-1-phenylethyl]imidazo[4,5-f]indazol-6-yl]-3-methyl-2-oxo-1-pyridinyl]methyl]phenyl]ethyl]-6,7,7-trimethylpyrrolo[3,4-f]benzimidazol-5-one?
The InChIKey is GCSRIURYCOMHRO-LQJZCPKCSA-N. The full InChI is InChI=1S/C52H51N9O3/c1-29-19-37(27-56(8)49(29)62)47-54-43-24-41-40(51(64)57(9)52(41,6)7)23-45(43)61(47)33(5)36-18-14-15-34(21-36)26-59-28-38(20-30(2)50(59)63)48-53-42-22-39-31(3)55-58(10)44(39)25-46(42)60(48)32(4)35-16-12-11-13-17-35/h11-25,27-28,32-33H,26H2,1-10H3/t32-,33-/m0/s1.
What are the key properties of 2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[3-[[5-[1,3-dimethyl-7-[(1S)-1-phenylethyl]imidazo[4,5-f]indazol-6-yl]-3-methyl-2-oxo-1-pyridinyl]methyl]phenyl]ethyl]-6,7,7-trimethylpyrrolo[3,4-f]benzimidazol-5-one?
2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[3-[[5-[1,3-dimethyl-7-[(1S)-1-phenylethyl]imidazo[4,5-f]indazol-6-yl]-3-methyl-2-oxo-1-pyridinyl]methyl]phenyl]ethyl]-6,7,7-trimethylpyrrolo[3,4-f]benzimidazol-5-one has a molecular weight of 850.04 g/mol, XLogP of 8.98, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[3-[[5-[1,3-dimethyl-7-[(1S)-1-phenylethyl]imidazo[4,5-f]indazol-6-yl]-3-methyl-2-oxo-1-pyridinyl]methyl]phenyl]ethyl]-6,7,7-trimethylpyrrolo[3,4-f]benzimidazol-5-one is sourced from PubChem (CID 144956290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).