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

C26H30N2O4 — CID 97161800

IUPAC(4S)-N-(2-methoxyphenyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
SMILESCOc1ccccc1NC(=O)[C@H]1c2ccccc2C(=O)N(C[C@H]2CCCO2)C12CCCC2
InChIInChI=1S/C26H30N2O4/c1-31-22-13-5-4-12-21(22)27-24(29)23-19-10-2-3-11-20(19)25(30)28(17-18-9-8-16-32-18)26(23)14-6-7-15-26/h2-5,10-13,18,23H,6-9,14-17H2,1H3,(H,27,29)/t18-,23-/m1/s1
InChIKeyHAMDGLWCGKRKIN-WZONZLPQSA-N
MW434.54 g/mol
LogP4.37
Rot. Bonds5

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

(4S)-N-(2-methoxyphenyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (PubChem CID 97161800) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is (4S)-N-(2-methoxyphenyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-(2-methoxyphenyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
PubChem CID97161800
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name(4S)-N-(2-methoxyphenyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
SMILESCOc1ccccc1NC(=O)[C@H]1c2ccccc2C(=O)N(C[C@H]2CCCO2)C12CCCC2
InChIInChI=1S/C26H30N2O4/c1-31-22-13-5-4-12-21(22)27-24(29)23-19-10-2-3-11-20(19)25(30)28(17-18-9-8-16-32-18)26(23)14-6-7-15-26/h2-5,10-13,18,23H,6-9,14-17H2,1H3,(H,27,29)/t18-,23-/m1/s1
InChIKeyHAMDGLWCGKRKIN-WZONZLPQSA-N
XLogP4.37
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid
CID 94217929
(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-butan-2-yl-1-oxo-2-(oxolan-2-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 53368453
(4R)-N-[(2S)-butan-2-yl]-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 98233621
(4S)-N-(3-methylbutyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 95389535
(4R)-N-(2-methoxyphenyl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 29139809
N-(2-ethoxyphenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 51052851
(4S)-N-(2,4-dimethoxyphenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39337832
(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)-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 (4S)-N-(2-methoxyphenyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The IUPAC name of (4S)-N-(2-methoxyphenyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (CID 97161800) is (4S)-N-(2-methoxyphenyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.
What is the SMILES notation for (4S)-N-(2-methoxyphenyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The canonical SMILES for (4S)-N-(2-methoxyphenyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is COc1ccccc1NC(=O)[C@H]1c2ccccc2C(=O)N(C[C@H]2CCCO2)C12CCCC2.
What is the InChIKey of (4S)-N-(2-methoxyphenyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The InChIKey is HAMDGLWCGKRKIN-WZONZLPQSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-31-22-13-5-4-12-21(22)27-24(29)23-19-10-2-3-11-20(19)25(30)28(17-18-9-8-16-32-18)26(23)14-6-7-15-26/h2-5,10-13,18,23H,6-9,14-17H2,1H3,(H,27,29)/t18-,23-/m1/s1.
What are the key properties of (4S)-N-(2-methoxyphenyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
(4S)-N-(2-methoxyphenyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide has a molecular weight of 434.54 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(2-methoxyphenyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is sourced from PubChem (CID 97161800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).