(6S)-7-methyl-6-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinoline;dihydrochloride

C22H28Cl2N2O2 — CID 67807515

IUPAC(6S)-7-methyl-6-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinoline;dihydrochloride
SMILESCN1CCc2c(ccc3c2OCO3)[C@H]1CN1CC[C@@H](c2ccccc2)C1.Cl.Cl
InChIInChI=1S/C22H26N2O2.2ClH/c1-23-11-10-19-18(7-8-21-22(19)26-15-25-21)20(23)14-24-12-9-17(13-24)16-5-3-2-4-6-16;;/h2-8,17,20H,9-15H2,1H3;2*1H/t17-,20-;;/m1../s1
InChIKeyURWYBDGVBNNTSC-FDCKWBIYSA-N
MW423.38 g/mol
LogP4.28
Rot. Bonds3

About (6S)-7-methyl-6-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinoline;dihydrochloride

(6S)-7-methyl-6-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinoline;dihydrochloride (PubChem CID 67807515) has the molecular formula C22H28Cl2N2O2 and a molecular weight of 423.38 g/mol. Its IUPAC name is (6S)-7-methyl-6-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinoline;dihydrochloride.

Molecular Properties

Compound Name(6S)-7-methyl-6-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinoline;dihydrochloride
PubChem CID67807515
Molecular FormulaC22H28Cl2N2O2
Molecular Weight423.38 g/mol
Exact Mass422.15
IUPAC Name(6S)-7-methyl-6-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinoline;dihydrochloride
SMILESCN1CCc2c(ccc3c2OCO3)[C@H]1CN1CC[C@@H](c2ccccc2)C1.Cl.Cl
InChIInChI=1S/C22H26N2O2.2ClH/c1-23-11-10-19-18(7-8-21-22(19)26-15-25-21)20(23)14-24-12-9-17(13-24)16-5-3-2-4-6-16;;/h2-8,17,20H,9-15H2,1H3;2*1H/t17-,20-;;/m1../s1
InChIKeyURWYBDGVBNNTSC-FDCKWBIYSA-N
XLogP4.28
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-7-methyl-6-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinoline;dihydrochloride?
The IUPAC name of (6S)-7-methyl-6-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinoline;dihydrochloride (CID 67807515) is (6S)-7-methyl-6-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinoline;dihydrochloride.
What is the SMILES notation for (6S)-7-methyl-6-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinoline;dihydrochloride?
The canonical SMILES for (6S)-7-methyl-6-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinoline;dihydrochloride is CN1CCc2c(ccc3c2OCO3)[C@H]1CN1CC[C@@H](c2ccccc2)C1.Cl.Cl.
What is the InChIKey of (6S)-7-methyl-6-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinoline;dihydrochloride?
The InChIKey is URWYBDGVBNNTSC-FDCKWBIYSA-N. The full InChI is InChI=1S/C22H26N2O2.2ClH/c1-23-11-10-19-18(7-8-21-22(19)26-15-25-21)20(23)14-24-12-9-17(13-24)16-5-3-2-4-6-16;;/h2-8,17,20H,9-15H2,1H3;2*1H/t17-,20-;;/m1../s1.
What are the key properties of (6S)-7-methyl-6-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinoline;dihydrochloride?
(6S)-7-methyl-6-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinoline;dihydrochloride has a molecular weight of 423.38 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-methyl-6-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinoline;dihydrochloride is sourced from PubChem (CID 67807515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).