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

C24H36N2O3 — CID 95859808

IUPAC(4R)-N-(3-ethoxypropyl)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
SMILESCCOCCCNC(=O)[C@@H]1c2ccccc2C(=O)N(CC(C)C)C12CCCCC2
InChIInChI=1S/C24H36N2O3/c1-4-29-16-10-15-25-22(27)21-19-11-6-7-12-20(19)23(28)26(17-18(2)3)24(21)13-8-5-9-14-24/h6-7,11-12,18,21H,4-5,8-10,13-17H2,1-3H3,(H,25,27)/t21-/m0/s1
InChIKeyWPRXSGVUODIORT-NRFANRHFSA-N
MW400.56 g/mol
LogP4.13
Rot. Bonds8

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

(4R)-N-(3-ethoxypropyl)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (PubChem CID 95859808) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is (4R)-N-(3-ethoxypropyl)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-(3-ethoxypropyl)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
PubChem CID95859808
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC Name(4R)-N-(3-ethoxypropyl)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
SMILESCCOCCCNC(=O)[C@@H]1c2ccccc2C(=O)N(CC(C)C)C12CCCCC2
InChIInChI=1S/C24H36N2O3/c1-4-29-16-10-15-25-22(27)21-19-11-6-7-12-20(19)23(28)26(17-18(2)3)24(21)13-8-5-9-14-24/h6-7,11-12,18,21H,4-5,8-10,13-17H2,1-3H3,(H,25,27)/t21-/m0/s1
InChIKeyWPRXSGVUODIORT-NRFANRHFSA-N
XLogP4.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(4R)-2-benzyl-N-(3-ethoxypropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 95859219
N-[2-(2-methoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 75465740
2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cycloheptane]-4-carboxylic acid
CID 110457672
methyl (2R)-2-[[(4S)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]propanoate
CID 99984529
methyl (2R)-2-[[(4R)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]propanoate
CID 99984524
methyl (2R)-2-[[2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]propanoate
CID 91636570
(4S)-N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 125339644
N-(3-acetamidophenyl)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 56761526
(4S)-2-(2-methylpropyl)-1-oxo-N-pyridin-2-ylspiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95859122
(4S)-N,2-bis(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39352789
(4R)-2-[(2R)-butan-2-yl]-N-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95369838
methyl 3-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]propanoate
CID 42652018

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(3-ethoxypropyl)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The IUPAC name of (4R)-N-(3-ethoxypropyl)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (CID 95859808) is (4R)-N-(3-ethoxypropyl)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.
What is the SMILES notation for (4R)-N-(3-ethoxypropyl)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The canonical SMILES for (4R)-N-(3-ethoxypropyl)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is CCOCCCNC(=O)[C@@H]1c2ccccc2C(=O)N(CC(C)C)C12CCCCC2.
What is the InChIKey of (4R)-N-(3-ethoxypropyl)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The InChIKey is WPRXSGVUODIORT-NRFANRHFSA-N. The full InChI is InChI=1S/C24H36N2O3/c1-4-29-16-10-15-25-22(27)21-19-11-6-7-12-20(19)23(28)26(17-18(2)3)24(21)13-8-5-9-14-24/h6-7,11-12,18,21H,4-5,8-10,13-17H2,1-3H3,(H,25,27)/t21-/m0/s1.
What are the key properties of (4R)-N-(3-ethoxypropyl)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
(4R)-N-(3-ethoxypropyl)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide has a molecular weight of 400.56 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(3-ethoxypropyl)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is sourced from PubChem (CID 95859808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).