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

C25H30N2O2 — CID 29127249

IUPAC(4S)-2-benzyl-N-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
SMILESCC(C)CNC(=O)[C@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2
InChIInChI=1S/C25H30N2O2/c1-18(2)16-26-23(28)22-20-12-6-7-13-21(20)24(29)27(25(22)14-8-9-15-25)17-19-10-4-3-5-11-19/h3-7,10-13,18,22H,8-9,14-17H2,1-2H3,(H,26,28)/t22-/m1/s1
InChIKeyNCNQEQCMKMEYDP-JOCHJYFZSA-N
MW390.53 g/mol
LogP4.51
Rot. Bonds5

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

(4S)-2-benzyl-N-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (PubChem CID 29127249) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is (4S)-2-benzyl-N-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.

Molecular Properties

Compound Name(4S)-2-benzyl-N-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
PubChem CID29127249
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name(4S)-2-benzyl-N-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
SMILESCC(C)CNC(=O)[C@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2
InChIInChI=1S/C25H30N2O2/c1-18(2)16-26-23(28)22-20-12-6-7-13-21(20)24(29)27(25(22)14-8-9-15-25)17-19-10-4-3-5-11-19/h3-7,10-13,18,22H,8-9,14-17H2,1-2H3,(H,26,28)/t22-/m1/s1
InChIKeyNCNQEQCMKMEYDP-JOCHJYFZSA-N
XLogP4.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-N-(2-methylpropyl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 51718203
N-(2-methylpropyl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 42653199
(4R)-2-benzyl-N-(3-ethoxypropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 95859219
(4S)-2-benzyl-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 95792434
2-benzyl-1-oxo-N-(pyridin-2-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 42655597
2-benzyl-1-oxo-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 42651383
2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cycloheptane]-4-carboxylic acid
CID 110457672
N-(3-methylbutyl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 45495444
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
(4R)-N-(3-ethoxypropyl)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95859808

Frequently Asked Questions

What is the IUPAC name of (4S)-2-benzyl-N-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The IUPAC name of (4S)-2-benzyl-N-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (CID 29127249) is (4S)-2-benzyl-N-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.
What is the SMILES notation for (4S)-2-benzyl-N-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The canonical SMILES for (4S)-2-benzyl-N-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is CC(C)CNC(=O)[C@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2.
What is the InChIKey of (4S)-2-benzyl-N-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The InChIKey is NCNQEQCMKMEYDP-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-18(2)16-26-23(28)22-20-12-6-7-13-21(20)24(29)27(25(22)14-8-9-15-25)17-19-10-4-3-5-11-19/h3-7,10-13,18,22H,8-9,14-17H2,1-2H3,(H,26,28)/t22-/m1/s1.
What are the key properties of (4S)-2-benzyl-N-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
(4S)-2-benzyl-N-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide has a molecular weight of 390.53 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-benzyl-N-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is sourced from PubChem (CID 29127249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).