1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methyl-8-phenoxy-2,3-dihydropyrrolo[3,2-c]quinoline;hydrochloride

C27H25ClN2O3 — CID 141342422

IUPAC1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methyl-8-phenoxy-2,3-dihydropyrrolo[3,2-c]quinoline;hydrochloride
SMILESCc1nc2ccc(Oc3ccccc3)cc2c2c1CCN2C[C@@H]1COc2ccccc2O1.Cl
InChIInChI=1S/C27H24N2O3.ClH/c1-18-22-13-14-29(16-21-17-30-25-9-5-6-10-26(25)32-21)27(22)23-15-20(11-12-24(23)28-18)31-19-7-3-2-4-8-19;/h2-12,15,21H,13-14,16-17H2,1H3;1H/t21-;/m1./s1
InChIKeyCLPCKZZEULXVER-ZMBIFBSDSA-N
MW460.96 g/mol
LogP5.96
Rot. Bonds4

About 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methyl-8-phenoxy-2,3-dihydropyrrolo[3,2-c]quinoline;hydrochloride

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methyl-8-phenoxy-2,3-dihydropyrrolo[3,2-c]quinoline;hydrochloride (PubChem CID 141342422) has the molecular formula C27H25ClN2O3 and a molecular weight of 460.96 g/mol. Its IUPAC name is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methyl-8-phenoxy-2,3-dihydropyrrolo[3,2-c]quinoline;hydrochloride.

Molecular Properties

Compound Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methyl-8-phenoxy-2,3-dihydropyrrolo[3,2-c]quinoline;hydrochloride
PubChem CID141342422
Molecular FormulaC27H25ClN2O3
Molecular Weight460.96 g/mol
Exact Mass460.16
IUPAC Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methyl-8-phenoxy-2,3-dihydropyrrolo[3,2-c]quinoline;hydrochloride
SMILESCc1nc2ccc(Oc3ccccc3)cc2c2c1CCN2C[C@@H]1COc2ccccc2O1.Cl
InChIInChI=1S/C27H24N2O3.ClH/c1-18-22-13-14-29(16-21-17-30-25-9-5-6-10-26(25)32-21)27(22)23-15-20(11-12-24(23)28-18)31-19-7-3-2-4-8-19;/h2-12,15,21H,13-14,16-17H2,1H3;1H/t21-;/m1./s1
InChIKeyCLPCKZZEULXVER-ZMBIFBSDSA-N
XLogP5.96
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.96
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methyl-8-phenoxy-2,3-dihydropyrrolo[3,2-c]quinoline;hydrochloride?
The IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methyl-8-phenoxy-2,3-dihydropyrrolo[3,2-c]quinoline;hydrochloride (CID 141342422) is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methyl-8-phenoxy-2,3-dihydropyrrolo[3,2-c]quinoline;hydrochloride.
What is the SMILES notation for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methyl-8-phenoxy-2,3-dihydropyrrolo[3,2-c]quinoline;hydrochloride?
The canonical SMILES for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methyl-8-phenoxy-2,3-dihydropyrrolo[3,2-c]quinoline;hydrochloride is Cc1nc2ccc(Oc3ccccc3)cc2c2c1CCN2C[C@@H]1COc2ccccc2O1.Cl.
What is the InChIKey of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methyl-8-phenoxy-2,3-dihydropyrrolo[3,2-c]quinoline;hydrochloride?
The InChIKey is CLPCKZZEULXVER-ZMBIFBSDSA-N. The full InChI is InChI=1S/C27H24N2O3.ClH/c1-18-22-13-14-29(16-21-17-30-25-9-5-6-10-26(25)32-21)27(22)23-15-20(11-12-24(23)28-18)31-19-7-3-2-4-8-19;/h2-12,15,21H,13-14,16-17H2,1H3;1H/t21-;/m1./s1.
What are the key properties of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methyl-8-phenoxy-2,3-dihydropyrrolo[3,2-c]quinoline;hydrochloride?
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methyl-8-phenoxy-2,3-dihydropyrrolo[3,2-c]quinoline;hydrochloride has a molecular weight of 460.96 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methyl-8-phenoxy-2,3-dihydropyrrolo[3,2-c]quinoline;hydrochloride is sourced from PubChem (CID 141342422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).