1-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-4-phenylbutan-1-one

C23H28N2O — CID 100722468

IUPAC1-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1CC[C@H](N2CCc3ccccc3C2)C1
InChIInChI=1S/C23H28N2O/c26-23(12-6-9-19-7-2-1-3-8-19)25-16-14-22(18-25)24-15-13-20-10-4-5-11-21(20)17-24/h1-5,7-8,10-11,22H,6,9,12-18H2/t22-/m0/s1
InChIKeyUDQOVPYGOCDIGC-QFIPXVFZSA-N
MW348.49 g/mol
LogP3.67
Rot. Bonds5

About 1-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-4-phenylbutan-1-one

1-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-4-phenylbutan-1-one (PubChem CID 100722468) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-4-phenylbutan-1-one
PubChem CID100722468
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name1-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1CC[C@H](N2CCc3ccccc3C2)C1
InChIInChI=1S/C23H28N2O/c26-23(12-6-9-19-7-2-1-3-8-19)25-16-14-22(18-25)24-15-13-20-10-4-5-11-21(20)17-24/h1-5,7-8,10-11,22H,6,9,12-18H2/t22-/m0/s1
InChIKeyUDQOVPYGOCDIGC-QFIPXVFZSA-N
XLogP3.67
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-4-phenylbutan-1-one (CID 100722468) is 1-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-4-phenylbutan-1-one is O=C(CCCc1ccccc1)N1CC[C@H](N2CCc3ccccc3C2)C1.
What is the InChIKey of 1-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is UDQOVPYGOCDIGC-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H28N2O/c26-23(12-6-9-19-7-2-1-3-8-19)25-16-14-22(18-25)24-15-13-20-10-4-5-11-21(20)17-24/h1-5,7-8,10-11,22H,6,9,12-18H2/t22-/m0/s1.
What are the key properties of 1-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
1-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 348.49 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 100722468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).