2-[[1-(2-hydroxy-4-naphthalen-1-ylbutyl)pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one

C30H36N2O2 — CID 19803544

IUPAC2-[[1-(2-hydroxy-4-naphthalen-1-ylbutyl)pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one
SMILESCc1cc2c(cc1C)C(=O)N(CC1CCN(CC(O)CCc3cccc4ccccc34)C1)CC2
InChIInChI=1S/C30H36N2O2/c1-21-16-26-13-15-32(30(34)29(26)17-22(21)2)19-23-12-14-31(18-23)20-27(33)11-10-25-8-5-7-24-6-3-4-9-28(24)25/h3-9,16-17,23,27,33H,10-15,18-20H2,1-2H3
InChIKeyIVOUUVUYWRAARY-UHFFFAOYSA-N
MW456.63 g/mol
LogP4.77
Rot. Bonds7

About 2-[[1-(2-hydroxy-4-naphthalen-1-ylbutyl)pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one

2-[[1-(2-hydroxy-4-naphthalen-1-ylbutyl)pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one (PubChem CID 19803544) has the molecular formula C30H36N2O2 and a molecular weight of 456.63 g/mol. Its IUPAC name is 2-[[1-(2-hydroxy-4-naphthalen-1-ylbutyl)pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[[1-(2-hydroxy-4-naphthalen-1-ylbutyl)pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one
PubChem CID19803544
Molecular FormulaC30H36N2O2
Molecular Weight456.63 g/mol
Exact Mass456.28
IUPAC Name2-[[1-(2-hydroxy-4-naphthalen-1-ylbutyl)pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one
SMILESCc1cc2c(cc1C)C(=O)N(CC1CCN(CC(O)CCc3cccc4ccccc34)C1)CC2
InChIInChI=1S/C30H36N2O2/c1-21-16-26-13-15-32(30(34)29(26)17-22(21)2)19-23-12-14-31(18-23)20-27(33)11-10-25-8-5-7-24-6-3-4-9-28(24)25/h3-9,16-17,23,27,33H,10-15,18-20H2,1-2H3
InChIKeyIVOUUVUYWRAARY-UHFFFAOYSA-N
XLogP4.77
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-hydroxy-4-naphthalen-1-ylbutyl)pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[[1-(2-hydroxy-4-naphthalen-1-ylbutyl)pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one (CID 19803544) is 2-[[1-(2-hydroxy-4-naphthalen-1-ylbutyl)pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[[1-(2-hydroxy-4-naphthalen-1-ylbutyl)pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[[1-(2-hydroxy-4-naphthalen-1-ylbutyl)pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one is Cc1cc2c(cc1C)C(=O)N(CC1CCN(CC(O)CCc3cccc4ccccc34)C1)CC2.
What is the InChIKey of 2-[[1-(2-hydroxy-4-naphthalen-1-ylbutyl)pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is IVOUUVUYWRAARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O2/c1-21-16-26-13-15-32(30(34)29(26)17-22(21)2)19-23-12-14-31(18-23)20-27(33)11-10-25-8-5-7-24-6-3-4-9-28(24)25/h3-9,16-17,23,27,33H,10-15,18-20H2,1-2H3.
What are the key properties of 2-[[1-(2-hydroxy-4-naphthalen-1-ylbutyl)pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one?
2-[[1-(2-hydroxy-4-naphthalen-1-ylbutyl)pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 456.63 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-hydroxy-4-naphthalen-1-ylbutyl)pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 19803544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).