2-(2-methoxyethyl)-N-[(1S)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]-1-oxoisoquinoline-4-carboxamide

C25H28N4O3 — CID 91641143

IUPAC2-(2-methoxyethyl)-N-[(1S)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]-1-oxoisoquinoline-4-carboxamide
SMILESCOCCn1cc(C(=O)N[C@H](c2nc3ccccc3n2C)C(C)C)c2ccccc2c1=O
InChIInChI=1S/C25H28N4O3/c1-16(2)22(23-26-20-11-7-8-12-21(20)28(23)3)27-24(30)19-15-29(13-14-32-4)25(31)18-10-6-5-9-17(18)19/h5-12,15-16,22H,13-14H2,1-4H3,(H,27,30)/t22-/m0/s1
InChIKeyMDTJVTNDCNAFTF-QFIPXVFZSA-N
MW432.52 g/mol
LogP3.66
Rot. Bonds7

About 2-(2-methoxyethyl)-N-[(1S)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]-1-oxoisoquinoline-4-carboxamide

2-(2-methoxyethyl)-N-[(1S)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]-1-oxoisoquinoline-4-carboxamide (PubChem CID 91641143) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-N-[(1S)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2-methoxyethyl)-N-[(1S)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]-1-oxoisoquinoline-4-carboxamide
PubChem CID91641143
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name2-(2-methoxyethyl)-N-[(1S)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]-1-oxoisoquinoline-4-carboxamide
SMILESCOCCn1cc(C(=O)N[C@H](c2nc3ccccc3n2C)C(C)C)c2ccccc2c1=O
InChIInChI=1S/C25H28N4O3/c1-16(2)22(23-26-20-11-7-8-12-21(20)28(23)3)27-24(30)19-15-29(13-14-32-4)25(31)18-10-6-5-9-17(18)19/h5-12,15-16,22H,13-14H2,1-4H3,(H,27,30)/t22-/m0/s1
InChIKeyMDTJVTNDCNAFTF-QFIPXVFZSA-N
XLogP3.66
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-N-[2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]benzamide
CID 121240654
2-(4-methoxyindol-1-yl)-N-[(1S)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]acetamide
CID 91639450
2-methoxy-N-[(1R)-1-(1-methylbenzimidazol-2-yl)ethyl]acetamide
CID 751110
2-(2-methoxyphenyl)-N-[2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]acetamide
CID 91823296
N-[(1R)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-1-oxo-2H-isoquinoline-4-carboxamide
CID 124850734
2-(2-methoxyethylamino)-N-[1-(1-methylbenzimidazol-2-yl)ethyl]acetamide
CID 119890038
2-acetyl-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]benzamide
CID 124608305
3-indol-1-yl-N-[(1S)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]propanamide
CID 91639142
N-[(1R)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 125343401
2-(2-methoxyethyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-oxoisoquinoline-4-carboxamide
CID 56762472
1,3,6-trimethyl-N-[2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 91821502
2-(2-methoxyethyl)-1-oxo-N-(1,3-thiazol-2-yl)isoquinoline-4-carboxamide
CID 56761267

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-N-[(1S)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of 2-(2-methoxyethyl)-N-[(1S)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]-1-oxoisoquinoline-4-carboxamide (CID 91641143) is 2-(2-methoxyethyl)-N-[(1S)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for 2-(2-methoxyethyl)-N-[(1S)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for 2-(2-methoxyethyl)-N-[(1S)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]-1-oxoisoquinoline-4-carboxamide is COCCn1cc(C(=O)N[C@H](c2nc3ccccc3n2C)C(C)C)c2ccccc2c1=O.
What is the InChIKey of 2-(2-methoxyethyl)-N-[(1S)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]-1-oxoisoquinoline-4-carboxamide?
The InChIKey is MDTJVTNDCNAFTF-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-16(2)22(23-26-20-11-7-8-12-21(20)28(23)3)27-24(30)19-15-29(13-14-32-4)25(31)18-10-6-5-9-17(18)19/h5-12,15-16,22H,13-14H2,1-4H3,(H,27,30)/t22-/m0/s1.
What are the key properties of 2-(2-methoxyethyl)-N-[(1S)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]-1-oxoisoquinoline-4-carboxamide?
2-(2-methoxyethyl)-N-[(1S)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]-1-oxoisoquinoline-4-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-N-[(1S)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 91641143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).