2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-6-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one

C28H33N3O2 — CID 57463599

IUPAC2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-6-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C(c1cccc(-c2ccc3c(c2)CCN([C@@H]2CCN(C4CCC4)C2)C3=O)c1)N1CCCC1
InChIInChI=1S/C28H33N3O2/c32-27(29-13-1-2-14-29)23-6-3-5-20(18-23)21-9-10-26-22(17-21)11-16-31(28(26)33)25-12-15-30(19-25)24-7-4-8-24/h3,5-6,9-10,17-18,24-25H,1-2,4,7-8,11-16,19H2/t25-/m1/s1
InChIKeyLWOCLADWZAYGEQ-RUZDIDTESA-N
MW443.59 g/mol
LogP4.21
Rot. Bonds4

About 2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-6-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one

2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-6-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 57463599) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-6-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-6-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID57463599
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-6-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C(c1cccc(-c2ccc3c(c2)CCN([C@@H]2CCN(C4CCC4)C2)C3=O)c1)N1CCCC1
InChIInChI=1S/C28H33N3O2/c32-27(29-13-1-2-14-29)23-6-3-5-20(18-23)21-9-10-26-22(17-21)11-16-31(28(26)33)25-12-15-30(19-25)24-7-4-8-24/h3,5-6,9-10,17-18,24-25H,1-2,4,7-8,11-16,19H2/t25-/m1/s1
InChIKeyLWOCLADWZAYGEQ-RUZDIDTESA-N
XLogP4.21
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-6-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 57463597
2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-6-phenyl-3,4-dihydroisoquinolin-1-one
CID 25222326
4-[2-(1-cyclopentylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide
CID 68999421
2-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 25221764
2-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 25221647
2-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 57438754
methyl 4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluorobenzoate
CID 68732666
2-[(3S)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 25221650
4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;hydrochloride
CID 69000667
4-[[2-[(3S)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-methylbenzamide
CID 25221423
4-[2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide
CID 25222651
4-[2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-(2-propan-2-yloxyethyl)benzamide
CID 68731163

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-6-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-6-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one (CID 57463599) is 2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-6-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-6-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-6-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one is O=C(c1cccc(-c2ccc3c(c2)CCN([C@@H]2CCN(C4CCC4)C2)C3=O)c1)N1CCCC1.
What is the InChIKey of 2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-6-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is LWOCLADWZAYGEQ-RUZDIDTESA-N. The full InChI is InChI=1S/C28H33N3O2/c32-27(29-13-1-2-14-29)23-6-3-5-20(18-23)21-9-10-26-22(17-21)11-16-31(28(26)33)25-12-15-30(19-25)24-7-4-8-24/h3,5-6,9-10,17-18,24-25H,1-2,4,7-8,11-16,19H2/t25-/m1/s1.
What are the key properties of 2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-6-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one?
2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-6-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 443.59 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-6-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 57463599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).