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

C20H28N2O4 — CID 39352789

IUPAC(4S)-N,2-bis(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
SMILESCOCCNC(=O)[C@H]1c2ccccc2C(=O)N(CCOC)C12CCCC2
InChIInChI=1S/C20H28N2O4/c1-25-13-11-21-18(23)17-15-7-3-4-8-16(15)19(24)22(12-14-26-2)20(17)9-5-6-10-20/h3-4,7-8,17H,5-6,9-14H2,1-2H3,(H,21,23)/t17-/m1/s1
InChIKeyUAQVFPZADTWJNY-QGZVFWFLSA-N
MW360.45 g/mol
LogP1.95
Rot. Bonds7

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

(4S)-N,2-bis(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (PubChem CID 39352789) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is (4S)-N,2-bis(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.

Molecular Properties

Compound Name(4S)-N,2-bis(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
PubChem CID39352789
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name(4S)-N,2-bis(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
SMILESCOCCNC(=O)[C@H]1c2ccccc2C(=O)N(CCOC)C12CCCC2
InChIInChI=1S/C20H28N2O4/c1-25-13-11-21-18(23)17-15-7-3-4-8-16(15)19(24)22(12-14-26-2)20(17)9-5-6-10-20/h3-4,7-8,17H,5-6,9-14H2,1-2H3,(H,21,23)/t17-/m1/s1
InChIKeyUAQVFPZADTWJNY-QGZVFWFLSA-N
XLogP1.95
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-N,2-bis(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]propanoate
CID 42652018
methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate
CID 42651557
(4R)-2-(2-methoxyethyl)-1-oxo-N-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39315414
(4S)-N-cyclopropyl-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 29136406
(4R)-N-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39339043
N-[(4-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 42655162
(4R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39313502
(4S)-N-cyclopentyl-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 29134318
(4S)-N-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 29140021
N-(2-methoxyethyl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 45493765
(4R)-N-(4-acetamidophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 29127733
N-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 51054698

Frequently Asked Questions

What is the IUPAC name of (4S)-N,2-bis(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The IUPAC name of (4S)-N,2-bis(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (CID 39352789) is (4S)-N,2-bis(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.
What is the SMILES notation for (4S)-N,2-bis(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The canonical SMILES for (4S)-N,2-bis(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is COCCNC(=O)[C@H]1c2ccccc2C(=O)N(CCOC)C12CCCC2.
What is the InChIKey of (4S)-N,2-bis(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The InChIKey is UAQVFPZADTWJNY-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-25-13-11-21-18(23)17-15-7-3-4-8-16(15)19(24)22(12-14-26-2)20(17)9-5-6-10-20/h3-4,7-8,17H,5-6,9-14H2,1-2H3,(H,21,23)/t17-/m1/s1.
What are the key properties of (4S)-N,2-bis(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
(4S)-N,2-bis(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide has a molecular weight of 360.45 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N,2-bis(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is sourced from PubChem (CID 39352789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).