(4R)-2-benzyl-N-(3-ethoxypropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide

C26H32N2O3 — CID 95859219

IUPAC(4R)-2-benzyl-N-(3-ethoxypropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
SMILESCCOCCCNC(=O)[C@@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2
InChIInChI=1S/C26H32N2O3/c1-2-31-18-10-17-27-24(29)23-21-13-6-7-14-22(21)25(30)28(26(23)15-8-9-16-26)19-20-11-4-3-5-12-20/h3-7,11-14,23H,2,8-10,15-19H2,1H3,(H,27,29)/t23-/m0/s1
InChIKeyZRKAISQFJIGOMF-QHCPKHFHSA-N
MW420.55 g/mol
LogP4.28
Rot. Bonds8

About (4R)-2-benzyl-N-(3-ethoxypropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide

(4R)-2-benzyl-N-(3-ethoxypropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (PubChem CID 95859219) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is (4R)-2-benzyl-N-(3-ethoxypropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-benzyl-N-(3-ethoxypropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
PubChem CID95859219
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name(4R)-2-benzyl-N-(3-ethoxypropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
SMILESCCOCCCNC(=O)[C@@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2
InChIInChI=1S/C26H32N2O3/c1-2-31-18-10-17-27-24(29)23-21-13-6-7-14-22(21)25(30)28(26(23)15-8-9-16-26)19-20-11-4-3-5-12-20/h3-7,11-14,23H,2,8-10,15-19H2,1H3,(H,27,29)/t23-/m0/s1
InChIKeyZRKAISQFJIGOMF-QHCPKHFHSA-N
XLogP4.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4R)-2-benzyl-N-(3-ethoxypropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide with MolForge

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Related Compounds

(4R)-N-(3-ethoxypropyl)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95859808
(4S)-2-benzyl-N-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 29127249
(4S)-2-benzyl-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 95792434
(4S)-N,2-bis(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39352789
2-benzyl-1-oxo-N-(pyridin-2-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 42655597
methyl 3-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]propanoate
CID 42652018
2-benzyl-1-oxo-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 42651383
N-(2-methoxyethyl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 45493765
(4R)-N-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39339043
methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate
CID 42651557
(4S)-N-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 29140021
(4S)-2-cyclopentyl-1-oxo-N-propylspiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95792355

Frequently Asked Questions

What is the IUPAC name of (4R)-2-benzyl-N-(3-ethoxypropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The IUPAC name of (4R)-2-benzyl-N-(3-ethoxypropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (CID 95859219) is (4R)-2-benzyl-N-(3-ethoxypropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.
What is the SMILES notation for (4R)-2-benzyl-N-(3-ethoxypropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The canonical SMILES for (4R)-2-benzyl-N-(3-ethoxypropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is CCOCCCNC(=O)[C@@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2.
What is the InChIKey of (4R)-2-benzyl-N-(3-ethoxypropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The InChIKey is ZRKAISQFJIGOMF-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-2-31-18-10-17-27-24(29)23-21-13-6-7-14-22(21)25(30)28(26(23)15-8-9-16-26)19-20-11-4-3-5-12-20/h3-7,11-14,23H,2,8-10,15-19H2,1H3,(H,27,29)/t23-/m0/s1.
What are the key properties of (4R)-2-benzyl-N-(3-ethoxypropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
(4R)-2-benzyl-N-(3-ethoxypropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide has a molecular weight of 420.55 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-benzyl-N-(3-ethoxypropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is sourced from PubChem (CID 95859219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).