1-(2,3-dihydroxypropylamino)-6-methoxy-4-phenylisoquinoline-3-carbonitrile

C20H19N3O3 — CID 11198873

IUPAC1-(2,3-dihydroxypropylamino)-6-methoxy-4-phenylisoquinoline-3-carbonitrile
SMILESCOc1ccc2c(NCC(O)CO)nc(C#N)c(-c3ccccc3)c2c1
InChIInChI=1S/C20H19N3O3/c1-26-15-7-8-16-17(9-15)19(13-5-3-2-4-6-13)18(10-21)23-20(16)22-11-14(25)12-24/h2-9,14,24-25H,11-12H2,1H3,(H,22,23)
InChIKeyKHVLDRZIYXBOLZ-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.55
Rot. Bonds6

About 1-(2,3-dihydroxypropylamino)-6-methoxy-4-phenylisoquinoline-3-carbonitrile

1-(2,3-dihydroxypropylamino)-6-methoxy-4-phenylisoquinoline-3-carbonitrile (PubChem CID 11198873) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-(2,3-dihydroxypropylamino)-6-methoxy-4-phenylisoquinoline-3-carbonitrile.

Molecular Properties

Compound Name1-(2,3-dihydroxypropylamino)-6-methoxy-4-phenylisoquinoline-3-carbonitrile
PubChem CID11198873
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name1-(2,3-dihydroxypropylamino)-6-methoxy-4-phenylisoquinoline-3-carbonitrile
SMILESCOc1ccc2c(NCC(O)CO)nc(C#N)c(-c3ccccc3)c2c1
InChIInChI=1S/C20H19N3O3/c1-26-15-7-8-16-17(9-15)19(13-5-3-2-4-6-13)18(10-21)23-20(16)22-11-14(25)12-24/h2-9,14,24-25H,11-12H2,1H3,(H,22,23)
InChIKeyKHVLDRZIYXBOLZ-UHFFFAOYSA-N
XLogP2.55
TPSA98.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxypropylamino)-6-methoxy-4-phenylisoquinoline-3-carbonitrile?
The IUPAC name of 1-(2,3-dihydroxypropylamino)-6-methoxy-4-phenylisoquinoline-3-carbonitrile (CID 11198873) is 1-(2,3-dihydroxypropylamino)-6-methoxy-4-phenylisoquinoline-3-carbonitrile.
What is the SMILES notation for 1-(2,3-dihydroxypropylamino)-6-methoxy-4-phenylisoquinoline-3-carbonitrile?
The canonical SMILES for 1-(2,3-dihydroxypropylamino)-6-methoxy-4-phenylisoquinoline-3-carbonitrile is COc1ccc2c(NCC(O)CO)nc(C#N)c(-c3ccccc3)c2c1.
What is the InChIKey of 1-(2,3-dihydroxypropylamino)-6-methoxy-4-phenylisoquinoline-3-carbonitrile?
The InChIKey is KHVLDRZIYXBOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-26-15-7-8-16-17(9-15)19(13-5-3-2-4-6-13)18(10-21)23-20(16)22-11-14(25)12-24/h2-9,14,24-25H,11-12H2,1H3,(H,22,23).
What are the key properties of 1-(2,3-dihydroxypropylamino)-6-methoxy-4-phenylisoquinoline-3-carbonitrile?
1-(2,3-dihydroxypropylamino)-6-methoxy-4-phenylisoquinoline-3-carbonitrile has a molecular weight of 349.39 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxypropylamino)-6-methoxy-4-phenylisoquinoline-3-carbonitrile is sourced from PubChem (CID 11198873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).