N-[(1R)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-1-oxo-2H-isoquinoline-4-carboxamide

C22H22N4O3 — CID 124850734

IUPACN-[(1R)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-1-oxo-2H-isoquinoline-4-carboxamide
SMILESCOCCn1c([C@@H](C)NC(=O)c2c[nH]c(=O)c3ccccc23)nc2ccccc21
InChIInChI=1S/C22H22N4O3/c1-14(20-25-18-9-5-6-10-19(18)26(20)11-12-29-2)24-22(28)17-13-23-21(27)16-8-4-3-7-15(16)17/h3-10,13-14H,11-12H2,1-2H3,(H,23,27)(H,24,28)/t14-/m1/s1
InChIKeyQYLVKSBQLSOZLS-CQSZACIVSA-N
MW390.44 g/mol
LogP3.02
Rot. Bonds6

About N-[(1R)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-1-oxo-2H-isoquinoline-4-carboxamide

N-[(1R)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-1-oxo-2H-isoquinoline-4-carboxamide (PubChem CID 124850734) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-[(1R)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-1-oxo-2H-isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-1-oxo-2H-isoquinoline-4-carboxamide
PubChem CID124850734
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-[(1R)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-1-oxo-2H-isoquinoline-4-carboxamide
SMILESCOCCn1c([C@@H](C)NC(=O)c2c[nH]c(=O)c3ccccc23)nc2ccccc21
InChIInChI=1S/C22H22N4O3/c1-14(20-25-18-9-5-6-10-19(18)26(20)11-12-29-2)24-22(28)17-13-23-21(27)16-8-4-3-7-15(16)17/h3-10,13-14H,11-12H2,1-2H3,(H,23,27)(H,24,28)/t14-/m1/s1
InChIKeyQYLVKSBQLSOZLS-CQSZACIVSA-N
XLogP3.02
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1R)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-1-oxo-2H-isoquinoline-4-carboxamide with MolForge

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Related Compounds

N-[1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-2-methyl-5-propan-2-yl-1,3-thiazole-4-carboxamide
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N-[1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]furan-2-carboxamide
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3-methoxy-N-[1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]benzamide
CID 17010214
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CID 16967510
N-[1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-2-phenoxyacetamide
CID 16971833
2-chloro-N-[1-[1-(2-naphthalen-1-yloxyethyl)benzimidazol-2-yl]ethyl]benzamide
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2-methoxy-N-[1-[1-(2-naphthalen-1-yloxyethyl)benzimidazol-2-yl]ethyl]acetamide
CID 16969225
N-[(1S)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The IUPAC name of N-[(1R)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-1-oxo-2H-isoquinoline-4-carboxamide (CID 124850734) is N-[(1R)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-1-oxo-2H-isoquinoline-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The canonical SMILES for N-[(1R)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-1-oxo-2H-isoquinoline-4-carboxamide is COCCn1c([C@@H](C)NC(=O)c2c[nH]c(=O)c3ccccc23)nc2ccccc21.
What is the InChIKey of N-[(1R)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The InChIKey is QYLVKSBQLSOZLS-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-14(20-25-18-9-5-6-10-19(18)26(20)11-12-29-2)24-22(28)17-13-23-21(27)16-8-4-3-7-15(16)17/h3-10,13-14H,11-12H2,1-2H3,(H,23,27)(H,24,28)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-1-oxo-2H-isoquinoline-4-carboxamide?
N-[(1R)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-1-oxo-2H-isoquinoline-4-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-1-oxo-2H-isoquinoline-4-carboxamide is sourced from PubChem (CID 124850734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).