2-[2-(dimethylamino)-1-(3-methoxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]-3H-isoindol-1-one

C27H32N4O3 — CID 162696576

IUPAC2-[2-(dimethylamino)-1-(3-methoxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]-3H-isoindol-1-one
SMILESCOc1cccc(C(CN(C)C)N2Cc3ccc(-c4cnn(C5CCCCO5)c4)cc3C2=O)c1
InChIInChI=1S/C27H32N4O3/c1-29(2)18-25(20-7-6-8-23(13-20)33-3)30-16-21-11-10-19(14-24(21)27(30)32)22-15-28-31(17-22)26-9-4-5-12-34-26/h6-8,10-11,13-15,17,25-26H,4-5,9,12,16,18H2,1-3H3
InChIKeyICAZWJZASPWXRL-UHFFFAOYSA-N
MW460.58 g/mol
LogP4.52
Rot. Bonds7

About 2-[2-(dimethylamino)-1-(3-methoxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]-3H-isoindol-1-one

2-[2-(dimethylamino)-1-(3-methoxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]-3H-isoindol-1-one (PubChem CID 162696576) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-1-(3-methoxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-(dimethylamino)-1-(3-methoxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]-3H-isoindol-1-one
PubChem CID162696576
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name2-[2-(dimethylamino)-1-(3-methoxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]-3H-isoindol-1-one
SMILESCOc1cccc(C(CN(C)C)N2Cc3ccc(-c4cnn(C5CCCCO5)c4)cc3C2=O)c1
InChIInChI=1S/C27H32N4O3/c1-29(2)18-25(20-7-6-8-23(13-20)33-3)30-16-21-11-10-19(14-24(21)27(30)32)22-15-28-31(17-22)26-9-4-5-12-34-26/h6-8,10-11,13-15,17,25-26H,4-5,9,12,16,18H2,1-3H3
InChIKeyICAZWJZASPWXRL-UHFFFAOYSA-N
XLogP4.52
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-1-(3-methoxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[2-(dimethylamino)-1-(3-methoxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]-3H-isoindol-1-one (CID 162696576) is 2-[2-(dimethylamino)-1-(3-methoxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-(dimethylamino)-1-(3-methoxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[2-(dimethylamino)-1-(3-methoxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]-3H-isoindol-1-one is COc1cccc(C(CN(C)C)N2Cc3ccc(-c4cnn(C5CCCCO5)c4)cc3C2=O)c1.
What is the InChIKey of 2-[2-(dimethylamino)-1-(3-methoxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]-3H-isoindol-1-one?
The InChIKey is ICAZWJZASPWXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-29(2)18-25(20-7-6-8-23(13-20)33-3)30-16-21-11-10-19(14-24(21)27(30)32)22-15-28-31(17-22)26-9-4-5-12-34-26/h6-8,10-11,13-15,17,25-26H,4-5,9,12,16,18H2,1-3H3.
What are the key properties of 2-[2-(dimethylamino)-1-(3-methoxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]-3H-isoindol-1-one?
2-[2-(dimethylamino)-1-(3-methoxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]-3H-isoindol-1-one has a molecular weight of 460.58 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-1-(3-methoxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 162696576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).