2-(2-methoxyethyl)-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide

C24H29N3O3 — CID 42653251

IUPAC2-(2-methoxyethyl)-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)NCc2cccnc2)C12CCCCC2
InChIInChI=1S/C24H29N3O3/c1-30-15-14-27-23(29)20-10-4-3-9-19(20)21(24(27)11-5-2-6-12-24)22(28)26-17-18-8-7-13-25-16-18/h3-4,7-10,13,16,21H,2,5-6,11-12,14-15,17H2,1H3,(H,26,28)
InChIKeyNXBYREORGCMEPP-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.29
Rot. Bonds6

About 2-(2-methoxyethyl)-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide

2-(2-methoxyethyl)-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (PubChem CID 42653251) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.

Molecular Properties

Compound Name2-(2-methoxyethyl)-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
PubChem CID42653251
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name2-(2-methoxyethyl)-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)NCc2cccnc2)C12CCCCC2
InChIInChI=1S/C24H29N3O3/c1-30-15-14-27-23(29)20-10-4-3-9-19(20)21(24(27)11-5-2-6-12-24)22(28)26-17-18-8-7-13-25-16-18/h3-4,7-10,13,16,21H,2,5-6,11-12,14-15,17H2,1H3,(H,26,28)
InChIKeyNXBYREORGCMEPP-UHFFFAOYSA-N
XLogP3.29
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2-methoxyethyl)-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide with MolForge

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Related Compounds

(4S)-N-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 29140021
(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
N-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 51054698
methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate
CID 42651557
(4S)-N,2-bis(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39352789
methyl 3-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]propanoate
CID 42652018
(4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95391178
(4R)-1-oxo-2-phenyl-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 51721969
(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
(4R)-2-(2-methoxyethyl)-1-oxo-N-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39315414

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The IUPAC name of 2-(2-methoxyethyl)-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (CID 42653251) is 2-(2-methoxyethyl)-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.
What is the SMILES notation for 2-(2-methoxyethyl)-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The canonical SMILES for 2-(2-methoxyethyl)-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is COCCN1C(=O)c2ccccc2C(C(=O)NCc2cccnc2)C12CCCCC2.
What is the InChIKey of 2-(2-methoxyethyl)-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The InChIKey is NXBYREORGCMEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-30-15-14-27-23(29)20-10-4-3-9-19(20)21(24(27)11-5-2-6-12-24)22(28)26-17-18-8-7-13-25-16-18/h3-4,7-10,13,16,21H,2,5-6,11-12,14-15,17H2,1H3,(H,26,28).
What are the key properties of 2-(2-methoxyethyl)-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
2-(2-methoxyethyl)-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide has a molecular weight of 407.51 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is sourced from PubChem (CID 42653251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).