(4S)-N-(3-methylbutyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide

C24H34N2O3 — CID 95389535

IUPAC(4S)-N-(3-methylbutyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
SMILESCC(C)CCNC(=O)[C@H]1c2ccccc2C(=O)N(C[C@H]2CCCO2)C12CCCC2
InChIInChI=1S/C24H34N2O3/c1-17(2)11-14-25-22(27)21-19-9-3-4-10-20(19)23(28)26(16-18-8-7-15-29-18)24(21)12-5-6-13-24/h3-4,9-10,17-18,21H,5-8,11-16H2,1-2H3,(H,25,27)/t18-,21-/m1/s1
InChIKeyWDQPKXWSADLADE-WIYYLYMNSA-N
MW398.55 g/mol
LogP3.88
Rot. Bonds6

About (4S)-N-(3-methylbutyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide

(4S)-N-(3-methylbutyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (PubChem CID 95389535) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is (4S)-N-(3-methylbutyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-(3-methylbutyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
PubChem CID95389535
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name(4S)-N-(3-methylbutyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
SMILESCC(C)CCNC(=O)[C@H]1c2ccccc2C(=O)N(C[C@H]2CCCO2)C12CCCC2
InChIInChI=1S/C24H34N2O3/c1-17(2)11-14-25-22(27)21-19-9-3-4-10-20(19)23(28)26(16-18-8-7-15-29-18)24(21)12-5-6-13-24/h3-4,9-10,17-18,21H,5-8,11-16H2,1-2H3,(H,25,27)/t18-,21-/m1/s1
InChIKeyWDQPKXWSADLADE-WIYYLYMNSA-N
XLogP3.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-N-[(2S)-butan-2-yl]-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 98233621
N-butan-2-yl-1-oxo-2-(oxolan-2-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 53368453
(4R)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid
CID 94217929
(4S)-N-(2-methoxyphenyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 97161800
(4S)-N-(5-methyl-2-pyridinyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 95858973
(4R)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]-N-pyridin-2-ylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 96557786
N-(3-methylbutyl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 45495444
(4S)-2-benzyl-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 95792434
(4R)-2-[(2R)-butan-2-yl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95391569
(4R)-N-(3-ethoxypropyl)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95859808
(4S)-2-benzyl-N-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 29127249
N-[2-(2-methoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 75465740

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(3-methylbutyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The IUPAC name of (4S)-N-(3-methylbutyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (CID 95389535) is (4S)-N-(3-methylbutyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.
What is the SMILES notation for (4S)-N-(3-methylbutyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The canonical SMILES for (4S)-N-(3-methylbutyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is CC(C)CCNC(=O)[C@H]1c2ccccc2C(=O)N(C[C@H]2CCCO2)C12CCCC2.
What is the InChIKey of (4S)-N-(3-methylbutyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The InChIKey is WDQPKXWSADLADE-WIYYLYMNSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-17(2)11-14-25-22(27)21-19-9-3-4-10-20(19)23(28)26(16-18-8-7-15-29-18)24(21)12-5-6-13-24/h3-4,9-10,17-18,21H,5-8,11-16H2,1-2H3,(H,25,27)/t18-,21-/m1/s1.
What are the key properties of (4S)-N-(3-methylbutyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
(4S)-N-(3-methylbutyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide has a molecular weight of 398.55 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(3-methylbutyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is sourced from PubChem (CID 95389535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).