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

C28H29N3O2 — CID 42655597

IUPAC2-benzyl-1-oxo-N-(pyridin-2-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
SMILESO=C(NCc1ccccn1)C1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCCC2
InChIInChI=1S/C28H29N3O2/c32-26(30-19-22-13-7-10-18-29-22)25-23-14-5-6-15-24(23)27(33)31(20-21-11-3-1-4-12-21)28(25)16-8-2-9-17-28/h1,3-7,10-15,18,25H,2,8-9,16-17,19-20H2,(H,30,32)
InChIKeyCKFRDTMLPQUEOA-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.84
Rot. Bonds5

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

2-benzyl-1-oxo-N-(pyridin-2-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (PubChem CID 42655597) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-benzyl-1-oxo-N-(pyridin-2-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.

Molecular Properties

Compound Name2-benzyl-1-oxo-N-(pyridin-2-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
PubChem CID42655597
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name2-benzyl-1-oxo-N-(pyridin-2-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
SMILESO=C(NCc1ccccn1)C1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCCC2
InChIInChI=1S/C28H29N3O2/c32-26(30-19-22-13-7-10-18-29-22)25-23-14-5-6-15-24(23)27(33)31(20-21-11-3-1-4-12-21)28(25)16-8-2-9-17-28/h1,3-7,10-15,18,25H,2,8-9,16-17,19-20H2,(H,30,32)
InChIKeyCKFRDTMLPQUEOA-UHFFFAOYSA-N
XLogP4.84
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-2-[(2S)-butan-2-yl]-1-oxo-N-(pyridin-2-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95390882
2-benzyl-1-oxo-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 42651383
2-(2-fluorophenyl)-1-oxo-N-(pyridin-2-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 45493003
(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
(4R)-2-benzyl-N-(3-ethoxypropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 95859219
2-(2-methoxyethyl)-1-oxo-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 42653251
(4S)-N-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 29140021
1-oxo-2-phenyl-N-(pyridin-4-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 42652431
(4R)-N-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39339043
(4S)-2-(2-methylpropyl)-1-oxo-N-pyridin-2-ylspiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95859122
(4R)-1-oxo-2-phenyl-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 51721969

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-oxo-N-(pyridin-2-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The IUPAC name of 2-benzyl-1-oxo-N-(pyridin-2-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (CID 42655597) is 2-benzyl-1-oxo-N-(pyridin-2-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.
What is the SMILES notation for 2-benzyl-1-oxo-N-(pyridin-2-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The canonical SMILES for 2-benzyl-1-oxo-N-(pyridin-2-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is O=C(NCc1ccccn1)C1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCCC2.
What is the InChIKey of 2-benzyl-1-oxo-N-(pyridin-2-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The InChIKey is CKFRDTMLPQUEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c32-26(30-19-22-13-7-10-18-29-22)25-23-14-5-6-15-24(23)27(33)31(20-21-11-3-1-4-12-21)28(25)16-8-2-9-17-28/h1,3-7,10-15,18,25H,2,8-9,16-17,19-20H2,(H,30,32).
What are the key properties of 2-benzyl-1-oxo-N-(pyridin-2-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
2-benzyl-1-oxo-N-(pyridin-2-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-oxo-N-(pyridin-2-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is sourced from PubChem (CID 42655597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).