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

C27H33N3O2 — CID 25221764

IUPAC2-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCC(C)N1CC[C@H](N2CCc3cc(-c4ccc(C(=O)N5CCCC5)cc4)ccc3C2=O)C1
InChIInChI=1S/C27H33N3O2/c1-19(2)29-15-12-24(18-29)30-16-11-23-17-22(9-10-25(23)27(30)32)20-5-7-21(8-6-20)26(31)28-13-3-4-14-28/h5-10,17,19,24H,3-4,11-16,18H2,1-2H3/t24-/m0/s1
InChIKeyFVUQVDGXZZBIPU-DEOSSOPVSA-N
MW431.58 g/mol
LogP4.07
Rot. Bonds4

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

2-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 25221764) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 2-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID25221764
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name2-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCC(C)N1CC[C@H](N2CCc3cc(-c4ccc(C(=O)N5CCCC5)cc4)ccc3C2=O)C1
InChIInChI=1S/C27H33N3O2/c1-19(2)29-15-12-24(18-29)30-16-11-23-17-22(9-10-25(23)27(30)32)20-5-7-21(8-6-20)26(31)28-13-3-4-14-28/h5-10,17,19,24H,3-4,11-16,18H2,1-2H3/t24-/m0/s1
InChIKeyFVUQVDGXZZBIPU-DEOSSOPVSA-N
XLogP4.07
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
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-propan-2-ylpyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one (CID 25221764) is 2-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one is CC(C)N1CC[C@H](N2CCc3cc(-c4ccc(C(=O)N5CCCC5)cc4)ccc3C2=O)C1.
What is the InChIKey of 2-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is FVUQVDGXZZBIPU-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-19(2)29-15-12-24(18-29)30-16-11-23-17-22(9-10-25(23)27(30)32)20-5-7-21(8-6-20)26(31)28-13-3-4-14-28/h5-10,17,19,24H,3-4,11-16,18H2,1-2H3/t24-/m0/s1.
What are the key properties of 2-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one?
2-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 431.58 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 25221764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).