methyl 4-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]benzoate

C25H28N2O5 — CID 39333795

IUPACmethyl 4-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]benzoate
SMILESCOCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc(C(=O)OC)cc2)C12CCCC2
InChIInChI=1S/C25H28N2O5/c1-31-16-15-27-23(29)20-8-4-3-7-19(20)21(25(27)13-5-6-14-25)22(28)26-18-11-9-17(10-12-18)24(30)32-2/h3-4,7-12,21H,5-6,13-16H2,1-2H3,(H,26,28)/t21-/m0/s1
InChIKeyOBHMERAPPBBRFY-NRFANRHFSA-N
MW436.51 g/mol
LogP3.61
Rot. Bonds6

About methyl 4-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]benzoate

methyl 4-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]benzoate (PubChem CID 39333795) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is methyl 4-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]benzoate
PubChem CID39333795
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Namemethyl 4-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]benzoate
SMILESCOCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc(C(=O)OC)cc2)C12CCCC2
InChIInChI=1S/C25H28N2O5/c1-31-16-15-27-23(29)20-8-4-3-7-19(20)21(25(27)13-5-6-14-25)22(28)26-18-11-9-17(10-12-18)24(30)32-2/h3-4,7-12,21H,5-6,13-16H2,1-2H3,(H,26,28)/t21-/m0/s1
InChIKeyOBHMERAPPBBRFY-NRFANRHFSA-N
XLogP3.61
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

(4R)-2-(2-methoxyethyl)-1-oxo-N-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39315414
(4R)-N-(4-acetamidophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 29127733
(4S)-2-(2-methoxyethyl)-N-(4-methoxyphenyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39313671
(4S)-2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39314366
N-(3-chloro-4-fluorophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 42653508
(4S)-N,2-bis(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39352789
(4R)-2-(2-methoxyethyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39353553
methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate
CID 42651557
(4S)-N-cyclopropyl-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 29136406
(4S)-N-cyclopentyl-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 29134318
N-(2-ethoxyphenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 51052851
(4S)-N-(2,4-dimethoxyphenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39337832

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]benzoate (CID 39333795) is methyl 4-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]benzoate is COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc(C(=O)OC)cc2)C12CCCC2.
What is the InChIKey of methyl 4-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]benzoate?
The InChIKey is OBHMERAPPBBRFY-NRFANRHFSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-31-16-15-27-23(29)20-8-4-3-7-19(20)21(25(27)13-5-6-14-25)22(28)26-18-11-9-17(10-12-18)24(30)32-2/h3-4,7-12,21H,5-6,13-16H2,1-2H3,(H,26,28)/t21-/m0/s1.
What are the key properties of methyl 4-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]benzoate?
methyl 4-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]benzoate has a molecular weight of 436.51 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]benzoate is sourced from PubChem (CID 39333795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).