6-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one

C26H30ClN3O2 — CID 25217408

IUPAC6-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C(c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1Cl)N1CCCC1
InChIInChI=1S/C26H30ClN3O2/c27-24-18-20(6-8-23(24)26(32)29-12-3-4-13-29)19-5-7-22-21(17-19)9-14-30(25(22)31)16-15-28-10-1-2-11-28/h5-8,17-18H,1-4,9-16H2
InChIKeyTYGMGAZPXWLANI-UHFFFAOYSA-N
MW452.00 g/mol
LogP4.34
Rot. Bonds5

About 6-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one

6-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 25217408) has the molecular formula C26H30ClN3O2 and a molecular weight of 452.00 g/mol. Its IUPAC name is 6-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID25217408
Molecular FormulaC26H30ClN3O2
Molecular Weight452.00 g/mol
Exact Mass451.20
IUPAC Name6-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C(c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1Cl)N1CCCC1
InChIInChI=1S/C26H30ClN3O2/c27-24-18-20(6-8-23(24)26(32)29-12-3-4-13-29)19-5-7-22-21(17-19)9-14-30(25(22)31)16-15-28-10-1-2-11-28/h5-8,17-18H,1-4,9-16H2
InChIKeyTYGMGAZPXWLANI-UHFFFAOYSA-N
XLogP4.34
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one (CID 25217408) is 6-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one is O=C(c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1Cl)N1CCCC1.
What is the InChIKey of 6-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is TYGMGAZPXWLANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O2/c27-24-18-20(6-8-23(24)26(32)29-12-3-4-13-29)19-5-7-22-21(17-19)9-14-30(25(22)31)16-15-28-10-1-2-11-28/h5-8,17-18H,1-4,9-16H2.
What are the key properties of 6-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one?
6-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 452.00 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 25217408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).