6,7-dimethyl-2-[[1-(3-pyridin-4-ylpropyl)pyrrolidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrate;dihydrochloride

C24H35Cl2N3O2 — CID 19803879

IUPAC6,7-dimethyl-2-[[1-(3-pyridin-4-ylpropyl)pyrrolidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrate;dihydrochloride
SMILESCc1cc2c(cc1C)C(=O)N(CC1CCN(CCCc3ccncc3)C1)CC2.Cl.Cl.O
InChIInChI=1S/C24H31N3O.2ClH.H2O/c1-18-14-22-8-13-27(24(28)23(22)15-19(18)2)17-21-7-12-26(16-21)11-3-4-20-5-9-25-10-6-20;;;/h5-6,9-10,14-15,21H,3-4,7-8,11-13,16-17H2,1-2H3;2*1H;1H2
InChIKeyFGNYNHAEMAXCIU-UHFFFAOYSA-N
MW468.47 g/mol
LogP3.67
Rot. Bonds6

About 6,7-dimethyl-2-[[1-(3-pyridin-4-ylpropyl)pyrrolidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrate;dihydrochloride

6,7-dimethyl-2-[[1-(3-pyridin-4-ylpropyl)pyrrolidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrate;dihydrochloride (PubChem CID 19803879) has the molecular formula C24H35Cl2N3O2 and a molecular weight of 468.47 g/mol. Its IUPAC name is 6,7-dimethyl-2-[[1-(3-pyridin-4-ylpropyl)pyrrolidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrate;dihydrochloride.

Molecular Properties

Compound Name6,7-dimethyl-2-[[1-(3-pyridin-4-ylpropyl)pyrrolidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrate;dihydrochloride
PubChem CID19803879
Molecular FormulaC24H35Cl2N3O2
Molecular Weight468.47 g/mol
Exact Mass467.21
IUPAC Name6,7-dimethyl-2-[[1-(3-pyridin-4-ylpropyl)pyrrolidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrate;dihydrochloride
SMILESCc1cc2c(cc1C)C(=O)N(CC1CCN(CCCc3ccncc3)C1)CC2.Cl.Cl.O
InChIInChI=1S/C24H31N3O.2ClH.H2O/c1-18-14-22-8-13-27(24(28)23(22)15-19(18)2)17-21-7-12-26(16-21)11-3-4-20-5-9-25-10-6-20;;;/h5-6,9-10,14-15,21H,3-4,7-8,11-13,16-17H2,1-2H3;2*1H;1H2
InChIKeyFGNYNHAEMAXCIU-UHFFFAOYSA-N
XLogP3.67
TPSA67.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-2-[[1-(3-pyridin-4-ylpropyl)pyrrolidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrate;dihydrochloride?
The IUPAC name of 6,7-dimethyl-2-[[1-(3-pyridin-4-ylpropyl)pyrrolidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrate;dihydrochloride (CID 19803879) is 6,7-dimethyl-2-[[1-(3-pyridin-4-ylpropyl)pyrrolidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrate;dihydrochloride.
What is the SMILES notation for 6,7-dimethyl-2-[[1-(3-pyridin-4-ylpropyl)pyrrolidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrate;dihydrochloride?
The canonical SMILES for 6,7-dimethyl-2-[[1-(3-pyridin-4-ylpropyl)pyrrolidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrate;dihydrochloride is Cc1cc2c(cc1C)C(=O)N(CC1CCN(CCCc3ccncc3)C1)CC2.Cl.Cl.O.
What is the InChIKey of 6,7-dimethyl-2-[[1-(3-pyridin-4-ylpropyl)pyrrolidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrate;dihydrochloride?
The InChIKey is FGNYNHAEMAXCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O.2ClH.H2O/c1-18-14-22-8-13-27(24(28)23(22)15-19(18)2)17-21-7-12-26(16-21)11-3-4-20-5-9-25-10-6-20;;;/h5-6,9-10,14-15,21H,3-4,7-8,11-13,16-17H2,1-2H3;2*1H;1H2.
What are the key properties of 6,7-dimethyl-2-[[1-(3-pyridin-4-ylpropyl)pyrrolidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrate;dihydrochloride?
6,7-dimethyl-2-[[1-(3-pyridin-4-ylpropyl)pyrrolidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrate;dihydrochloride has a molecular weight of 468.47 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-2-[[1-(3-pyridin-4-ylpropyl)pyrrolidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrate;dihydrochloride is sourced from PubChem (CID 19803879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).