2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6,7,7-trimethyl-3-[(1S)-1-phenylethyl]pyrrolo[3,4-f]benzimidazol-5-one

C27H28N4O2 — CID 118509532

IUPAC2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6,7,7-trimethyl-3-[(1S)-1-phenylethyl]pyrrolo[3,4-f]benzimidazol-5-one
SMILESCc1cc(-c2nc3cc4c(cc3n2[C@@H](C)c2ccccc2)C(=O)N(C)C4(C)C)cn(C)c1=O
InChIInChI=1S/C27H28N4O2/c1-16-12-19(15-29(5)25(16)32)24-28-22-14-21-20(26(33)30(6)27(21,3)4)13-23(22)31(24)17(2)18-10-8-7-9-11-18/h7-15,17H,1-6H3/t17-/m0/s1
InChIKeyYUQGCECRQOMAFH-KRWDZBQOSA-N
MW440.55 g/mol
LogP4.64
Rot. Bonds3

About 2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6,7,7-trimethyl-3-[(1S)-1-phenylethyl]pyrrolo[3,4-f]benzimidazol-5-one

2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6,7,7-trimethyl-3-[(1S)-1-phenylethyl]pyrrolo[3,4-f]benzimidazol-5-one (PubChem CID 118509532) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6,7,7-trimethyl-3-[(1S)-1-phenylethyl]pyrrolo[3,4-f]benzimidazol-5-one.

Molecular Properties

Compound Name2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6,7,7-trimethyl-3-[(1S)-1-phenylethyl]pyrrolo[3,4-f]benzimidazol-5-one
PubChem CID118509532
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6,7,7-trimethyl-3-[(1S)-1-phenylethyl]pyrrolo[3,4-f]benzimidazol-5-one
SMILESCc1cc(-c2nc3cc4c(cc3n2[C@@H](C)c2ccccc2)C(=O)N(C)C4(C)C)cn(C)c1=O
InChIInChI=1S/C27H28N4O2/c1-16-12-19(15-29(5)25(16)32)24-28-22-14-21-20(26(33)30(6)27(21,3)4)13-23(22)31(24)17(2)18-10-8-7-9-11-18/h7-15,17H,1-6H3/t17-/m0/s1
InChIKeyYUQGCECRQOMAFH-KRWDZBQOSA-N
XLogP4.64
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6,7,7-trimethyl-3-[(1S)-1-phenylethyl]pyrrolo[3,4-f]benzimidazol-5-one?
The IUPAC name of 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) is 2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6,7,7-trimethyl-3-[(1S)-1-phenylethyl]pyrrolo[3,4-f]benzimidazol-5-one.
What is the SMILES notation for 2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6,7,7-trimethyl-3-[(1S)-1-phenylethyl]pyrrolo[3,4-f]benzimidazol-5-one?
The canonical SMILES for 2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6,7,7-trimethyl-3-[(1S)-1-phenylethyl]pyrrolo[3,4-f]benzimidazol-5-one is Cc1cc(-c2nc3cc4c(cc3n2[C@@H](C)c2ccccc2)C(=O)N(C)C4(C)C)cn(C)c1=O.
What is the InChIKey of 2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6,7,7-trimethyl-3-[(1S)-1-phenylethyl]pyrrolo[3,4-f]benzimidazol-5-one?
The InChIKey is YUQGCECRQOMAFH-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-16-12-19(15-29(5)25(16)32)24-28-22-14-21-20(26(33)30(6)27(21,3)4)13-23(22)31(24)17(2)18-10-8-7-9-11-18/h7-15,17H,1-6H3/t17-/m0/s1.
What are the key properties of 2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6,7,7-trimethyl-3-[(1S)-1-phenylethyl]pyrrolo[3,4-f]benzimidazol-5-one?
2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6,7,7-trimethyl-3-[(1S)-1-phenylethyl]pyrrolo[3,4-f]benzimidazol-5-one has a molecular weight of 440.55 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6,7,7-trimethyl-3-[(1S)-1-phenylethyl]pyrrolo[3,4-f]benzimidazol-5-one is sourced from PubChem (CID 118509532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).