N-(1H-benzimidazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide

C24H26N4O3 — CID 42653513

IUPACN-(1H-benzimidazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)Nc2nc3ccccc3[nH]2)C12CCCC2
InChIInChI=1S/C24H26N4O3/c1-31-15-14-28-22(30)17-9-3-2-8-16(17)20(24(28)12-6-7-13-24)21(29)27-23-25-18-10-4-5-11-19(18)26-23/h2-5,8-11,20H,6-7,12-15H2,1H3,(H2,25,26,27,29)
InChIKeyVGHYJLBYPHXGJY-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.70
Rot. Bonds5

About N-(1H-benzimidazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide

N-(1H-benzimidazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (PubChem CID 42653513) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
PubChem CID42653513
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC NameN-(1H-benzimidazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)Nc2nc3ccccc3[nH]2)C12CCCC2
InChIInChI=1S/C24H26N4O3/c1-31-15-14-28-22(30)17-9-3-2-8-16(17)20(24(28)12-6-7-13-24)21(29)27-23-25-18-10-4-5-11-19(18)26-23/h2-5,8-11,20H,6-7,12-15H2,1H3,(H2,25,26,27,29)
InChIKeyVGHYJLBYPHXGJY-UHFFFAOYSA-N
XLogP3.70
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-2-(2-methoxyethyl)-1-oxo-N-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39315414
(4S)-2-(2-methoxyethyl)-N-(4-methoxyphenyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39313671
N-(1H-benzimidazol-2-yl)-2-cyclopentyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 45370337
(4R)-N-(4-acetamidophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 29127733
N-(2-ethylphenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 51054821
(4S)-2-(2-methoxyethyl)-N-(3-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39336892
(4S)-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39314366
(4R)-4-(azepane-1-carbonyl)-2-(2-methoxyethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one
CID 29131120
(4S)-N-(2,4-dimethoxyphenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39337832
N-[(4-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 42655162
methyl (2S)-2-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]-4-methylpentanoate
CID 99985870
(4R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39313502

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The IUPAC name of N-(1H-benzimidazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (CID 42653513) is N-(1H-benzimidazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is COCCN1C(=O)c2ccccc2C(C(=O)Nc2nc3ccccc3[nH]2)C12CCCC2.
What is the InChIKey of N-(1H-benzimidazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The InChIKey is VGHYJLBYPHXGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-31-15-14-28-22(30)17-9-3-2-8-16(17)20(24(28)12-6-7-13-24)21(29)27-23-25-18-10-4-5-11-19(18)26-23/h2-5,8-11,20H,6-7,12-15H2,1H3,(H2,25,26,27,29).
What are the key properties of N-(1H-benzimidazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
N-(1H-benzimidazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is sourced from PubChem (CID 42653513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).