N-[7-chloro-2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide

C26H30ClN3O5 — CID 91475842

IUPACN-[7-chloro-2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
SMILESCCOc1cc([C@@H](CC(=O)N(C)C)n2cc3c(Cl)ccc(NC(=O)C4CC4)c3c2O)ccc1OC
InChIInChI=1S/C26H30ClN3O5/c1-5-35-22-12-16(8-11-21(22)34-4)20(13-23(31)29(2)3)30-14-17-18(27)9-10-19(24(17)26(30)33)28-25(32)15-6-7-15/h8-12,14-15,20,33H,5-7,13H2,1-4H3,(H,28,32)/t20-/m1/s1
InChIKeyBROZMDJJMYQHSL-HXUWFJFHSA-N
MW500.00 g/mol
LogP4.82
Rot. Bonds9

About N-[7-chloro-2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide

N-[7-chloro-2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide (PubChem CID 91475842) has the molecular formula C26H30ClN3O5 and a molecular weight of 500.00 g/mol. Its IUPAC name is N-[7-chloro-2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[7-chloro-2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
PubChem CID91475842
Molecular FormulaC26H30ClN3O5
Molecular Weight500.00 g/mol
Exact Mass499.19
IUPAC NameN-[7-chloro-2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
SMILESCCOc1cc([C@@H](CC(=O)N(C)C)n2cc3c(Cl)ccc(NC(=O)C4CC4)c3c2O)ccc1OC
InChIInChI=1S/C26H30ClN3O5/c1-5-35-22-12-16(8-11-21(22)34-4)20(13-23(31)29(2)3)30-14-17-18(27)9-10-19(24(17)26(30)33)28-25(32)15-6-7-15/h8-12,14-15,20,33H,5-7,13H2,1-4H3,(H,28,32)/t20-/m1/s1
InChIKeyBROZMDJJMYQHSL-HXUWFJFHSA-N
XLogP4.82
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500500.00
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[7-bromo-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
CID 90691766
N-[2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
CID 90718483
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
3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoic acid
CID 22177176
N-[2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;hydrochloride
CID 69474028
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-[4-[1-(dimethylamino)ethenylamino]-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide
CID 70331545
[[(3S)-3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] 2,2-dimethylpropanoate
CID 58620214
N-[2-[(1S)-1-[3-ethoxy-4-(trideuteriomethoxy)phenyl]-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]cyclopropanecarboxamide
CID 153454940
N-[2-acetyl-3-[[[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 129105920

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[7-chloro-2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide (CID 91475842) is N-[7-chloro-2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[7-chloro-2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[7-chloro-2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide is CCOc1cc([C@@H](CC(=O)N(C)C)n2cc3c(Cl)ccc(NC(=O)C4CC4)c3c2O)ccc1OC.
What is the InChIKey of N-[7-chloro-2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide?
The InChIKey is BROZMDJJMYQHSL-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H30ClN3O5/c1-5-35-22-12-16(8-11-21(22)34-4)20(13-23(31)29(2)3)30-14-17-18(27)9-10-19(24(17)26(30)33)28-25(32)15-6-7-15/h8-12,14-15,20,33H,5-7,13H2,1-4H3,(H,28,32)/t20-/m1/s1.
What are the key properties of N-[7-chloro-2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide?
N-[7-chloro-2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide has a molecular weight of 500.00 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-chloro-2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 91475842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).