N-[2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide

C26H33N3O4 — CID 90718483

IUPACN-[2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
SMILESCCOc1cc([C@@H](CCN(C)C)n2cc3cccc(NC(=O)C4CC4)c3c2O)ccc1OC
InChIInChI=1S/C26H33N3O4/c1-5-33-23-15-18(11-12-22(23)32-4)21(13-14-28(2)3)29-16-19-7-6-8-20(24(19)26(29)31)27-25(30)17-9-10-17/h6-8,11-12,15-17,21,31H,5,9-10,13-14H2,1-4H3,(H,27,30)/t21-/m1/s1
InChIKeyBDVINOHKAQWWSI-OAQYLSRUSA-N
MW451.57 g/mol
LogP4.64
Rot. Bonds10

About N-[2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide

N-[2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide (PubChem CID 90718483) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
PubChem CID90718483
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC NameN-[2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
SMILESCCOc1cc([C@@H](CCN(C)C)n2cc3cccc(NC(=O)C4CC4)c3c2O)ccc1OC
InChIInChI=1S/C26H33N3O4/c1-5-33-23-15-18(11-12-22(23)32-4)21(13-14-28(2)3)29-16-19-7-6-8-20(24(19)26(29)31)27-25(30)17-9-10-17/h6-8,11-12,15-17,21,31H,5,9-10,13-14H2,1-4H3,(H,27,30)/t21-/m1/s1
InChIKeyBDVINOHKAQWWSI-OAQYLSRUSA-N
XLogP4.64
TPSA75.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxypropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
CID 91388261
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-(hydroxyamino)propyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
CID 91105466
N-[2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;hydrochloride
CID 69474028
N-[7-chloro-2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
CID 91475842
N-[7-bromo-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
CID 90691766
N-[2-[3-amino-1-[3,4-bis(difluoromethoxy)phenyl]-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
CID 91432676
N-[2-[1-[3,4-bis(difluoromethoxy)phenyl]-3-(hydroxyamino)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
CID 91021792
3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid
CID 91347762
3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoic acid
CID 22177176
N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
CID 173102543
N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
CID 58620213
N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
CID 10413688

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide (CID 90718483) is N-[2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide is CCOc1cc([C@@H](CCN(C)C)n2cc3cccc(NC(=O)C4CC4)c3c2O)ccc1OC.
What is the InChIKey of N-[2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide?
The InChIKey is BDVINOHKAQWWSI-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-5-33-23-15-18(11-12-22(23)32-4)21(13-14-28(2)3)29-16-19-7-6-8-20(24(19)26(29)31)27-25(30)17-9-10-17/h6-8,11-12,15-17,21,31H,5,9-10,13-14H2,1-4H3,(H,27,30)/t21-/m1/s1.
What are the key properties of N-[2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide?
N-[2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide has a molecular weight of 451.57 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 90718483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).