1-[(2R)-2,3-dihydroxypropoxy]-6-methoxy-4-phenylisoquinoline-3-carbonitrile

C20H18N2O4 — CID 11360073

IUPAC1-[(2R)-2,3-dihydroxypropoxy]-6-methoxy-4-phenylisoquinoline-3-carbonitrile
SMILESCOc1ccc2c(OC[C@H](O)CO)nc(C#N)c(-c3ccccc3)c2c1
InChIInChI=1S/C20H18N2O4/c1-25-15-7-8-16-17(9-15)19(13-5-3-2-4-6-13)18(10-21)22-20(16)26-12-14(24)11-23/h2-9,14,23-24H,11-12H2,1H3/t14-/m1/s1
InChIKeyLPNVADCXMPWFQC-CQSZACIVSA-N
MW350.37 g/mol
LogP2.51
Rot. Bonds6

About 1-[(2R)-2,3-dihydroxypropoxy]-6-methoxy-4-phenylisoquinoline-3-carbonitrile

1-[(2R)-2,3-dihydroxypropoxy]-6-methoxy-4-phenylisoquinoline-3-carbonitrile (PubChem CID 11360073) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 1-[(2R)-2,3-dihydroxypropoxy]-6-methoxy-4-phenylisoquinoline-3-carbonitrile.

Molecular Properties

Compound Name1-[(2R)-2,3-dihydroxypropoxy]-6-methoxy-4-phenylisoquinoline-3-carbonitrile
PubChem CID11360073
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name1-[(2R)-2,3-dihydroxypropoxy]-6-methoxy-4-phenylisoquinoline-3-carbonitrile
SMILESCOc1ccc2c(OC[C@H](O)CO)nc(C#N)c(-c3ccccc3)c2c1
InChIInChI=1S/C20H18N2O4/c1-25-15-7-8-16-17(9-15)19(13-5-3-2-4-6-13)18(10-21)22-20(16)26-12-14(24)11-23/h2-9,14,23-24H,11-12H2,1H3/t14-/m1/s1
InChIKeyLPNVADCXMPWFQC-CQSZACIVSA-N
XLogP2.51
TPSA95.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2,3-dihydroxypropoxy]-6-methoxy-4-phenylisoquinoline-3-carbonitrile?
The IUPAC name of 1-[(2R)-2,3-dihydroxypropoxy]-6-methoxy-4-phenylisoquinoline-3-carbonitrile (CID 11360073) is 1-[(2R)-2,3-dihydroxypropoxy]-6-methoxy-4-phenylisoquinoline-3-carbonitrile.
What is the SMILES notation for 1-[(2R)-2,3-dihydroxypropoxy]-6-methoxy-4-phenylisoquinoline-3-carbonitrile?
The canonical SMILES for 1-[(2R)-2,3-dihydroxypropoxy]-6-methoxy-4-phenylisoquinoline-3-carbonitrile is COc1ccc2c(OC[C@H](O)CO)nc(C#N)c(-c3ccccc3)c2c1.
What is the InChIKey of 1-[(2R)-2,3-dihydroxypropoxy]-6-methoxy-4-phenylisoquinoline-3-carbonitrile?
The InChIKey is LPNVADCXMPWFQC-CQSZACIVSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-25-15-7-8-16-17(9-15)19(13-5-3-2-4-6-13)18(10-21)22-20(16)26-12-14(24)11-23/h2-9,14,23-24H,11-12H2,1H3/t14-/m1/s1.
What are the key properties of 1-[(2R)-2,3-dihydroxypropoxy]-6-methoxy-4-phenylisoquinoline-3-carbonitrile?
1-[(2R)-2,3-dihydroxypropoxy]-6-methoxy-4-phenylisoquinoline-3-carbonitrile has a molecular weight of 350.37 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2,3-dihydroxypropoxy]-6-methoxy-4-phenylisoquinoline-3-carbonitrile is sourced from PubChem (CID 11360073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).