(3R)-N-[(1R)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

C24H29NO5 — CID 34477987

IUPAC(3R)-N-[(1R)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCCOc1ccc([C@H](NC(=O)[C@H]2Cc3ccccc3C(=O)O2)C(C)C)cc1OCC
InChIInChI=1S/C24H29NO5/c1-5-28-19-12-11-17(14-20(19)29-6-2)22(15(3)4)25-23(26)21-13-16-9-7-8-10-18(16)24(27)30-21/h7-12,14-15,21-22H,5-6,13H2,1-4H3,(H,25,26)/t21-,22-/m1/s1
InChIKeyKUWIYBHDEYXBGE-FGZHOGPDSA-N
MW411.50 g/mol
LogP4.08
Rot. Bonds8

About (3R)-N-[(1R)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

(3R)-N-[(1R)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 34477987) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is (3R)-N-[(1R)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1R)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID34477987
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name(3R)-N-[(1R)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCCOc1ccc([C@H](NC(=O)[C@H]2Cc3ccccc3C(=O)O2)C(C)C)cc1OCC
InChIInChI=1S/C24H29NO5/c1-5-28-19-12-11-17(14-20(19)29-6-2)22(15(3)4)25-23(26)21-13-16-9-7-8-10-18(16)24(27)30-21/h7-12,14-15,21-22H,5-6,13H2,1-4H3,(H,25,26)/t21-,22-/m1/s1
InChIKeyKUWIYBHDEYXBGE-FGZHOGPDSA-N
XLogP4.08
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]piperidine-4-carboxamide
CID 119274977
4-[[1-(3,4-diethoxyphenyl)-2-methylpropyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120672384
(3S)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 30823270
(3S)-N-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 2146555
(3R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 40919181
(3R)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 40919179
N-benzhydryl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51174866
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]furan-2-carboxamide
CID 51262699
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-methylbenzamide
CID 46649898
1-oxo-N-(1-thiophen-2-ylethyl)-3,4-dihydroisochromene-3-carboxamide
CID 5262609
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46649908
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46649834

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3R)-N-[(1R)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 34477987) is (3R)-N-[(1R)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3R)-N-[(1R)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3R)-N-[(1R)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is CCOc1ccc([C@H](NC(=O)[C@H]2Cc3ccccc3C(=O)O2)C(C)C)cc1OCC.
What is the InChIKey of (3R)-N-[(1R)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is KUWIYBHDEYXBGE-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H29NO5/c1-5-28-19-12-11-17(14-20(19)29-6-2)22(15(3)4)25-23(26)21-13-16-9-7-8-10-18(16)24(27)30-21/h7-12,14-15,21-22H,5-6,13H2,1-4H3,(H,25,26)/t21-,22-/m1/s1.
What are the key properties of (3R)-N-[(1R)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
(3R)-N-[(1R)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 411.50 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1R)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 34477987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).