2-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one

C28H33N3O2 — CID 25221647

IUPAC2-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C(c1ccc(-c2ccc3c(c2)CCN([C@H]2CCN(CC4CC4)C2)C3=O)cc1)N1CCCC1
InChIInChI=1S/C28H33N3O2/c32-27(30-13-1-2-14-30)22-7-5-21(6-8-22)23-9-10-26-24(17-23)11-16-31(28(26)33)25-12-15-29(19-25)18-20-3-4-20/h5-10,17,20,25H,1-4,11-16,18-19H2/t25-/m0/s1
InChIKeyUSJLJMWTRPLAOL-VWLOTQADSA-N
MW443.59 g/mol
LogP4.07
Rot. Bonds5

About 2-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one

2-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 25221647) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID25221647
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name2-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C(c1ccc(-c2ccc3c(c2)CCN([C@H]2CCN(CC4CC4)C2)C3=O)cc1)N1CCCC1
InChIInChI=1S/C28H33N3O2/c32-27(30-13-1-2-14-30)22-7-5-21(6-8-22)23-9-10-26-24(17-23)11-16-31(28(26)33)25-12-15-29(19-25)18-20-3-4-20/h5-10,17,20,25H,1-4,11-16,18-19H2/t25-/m0/s1
InChIKeyUSJLJMWTRPLAOL-VWLOTQADSA-N
XLogP4.07
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one (CID 25221647) is 2-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one is O=C(c1ccc(-c2ccc3c(c2)CCN([C@H]2CCN(CC4CC4)C2)C3=O)cc1)N1CCCC1.
What is the InChIKey of 2-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is USJLJMWTRPLAOL-VWLOTQADSA-N. The full InChI is InChI=1S/C28H33N3O2/c32-27(30-13-1-2-14-30)22-7-5-21(6-8-22)23-9-10-26-24(17-23)11-16-31(28(26)33)25-12-15-29(19-25)18-20-3-4-20/h5-10,17,20,25H,1-4,11-16,18-19H2/t25-/m0/s1.
What are the key properties of 2-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one?
2-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 443.59 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 25221647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).