1-[[(2R)-2,3-dihydroxypropyl]amino]-6-methoxy-5-phenylisoquinoline-3-carbonitrile

C20H19N3O3 — CID 58767510

IUPAC1-[[(2R)-2,3-dihydroxypropyl]amino]-6-methoxy-5-phenylisoquinoline-3-carbonitrile
SMILESCOc1ccc2c(NC[C@@H](O)CO)nc(C#N)cc2c1-c1ccccc1
InChIInChI=1S/C20H19N3O3/c1-26-18-8-7-16-17(19(18)13-5-3-2-4-6-13)9-14(10-21)23-20(16)22-11-15(25)12-24/h2-9,15,24-25H,11-12H2,1H3,(H,22,23)/t15-/m1/s1
InChIKeyQGZKJFIQKYXXCJ-OAHLLOKOSA-N
MW349.39 g/mol
LogP2.55
Rot. Bonds6

About 1-[[(2R)-2,3-dihydroxypropyl]amino]-6-methoxy-5-phenylisoquinoline-3-carbonitrile

1-[[(2R)-2,3-dihydroxypropyl]amino]-6-methoxy-5-phenylisoquinoline-3-carbonitrile (PubChem CID 58767510) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-[[(2R)-2,3-dihydroxypropyl]amino]-6-methoxy-5-phenylisoquinoline-3-carbonitrile.

Molecular Properties

Compound Name1-[[(2R)-2,3-dihydroxypropyl]amino]-6-methoxy-5-phenylisoquinoline-3-carbonitrile
PubChem CID58767510
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name1-[[(2R)-2,3-dihydroxypropyl]amino]-6-methoxy-5-phenylisoquinoline-3-carbonitrile
SMILESCOc1ccc2c(NC[C@@H](O)CO)nc(C#N)cc2c1-c1ccccc1
InChIInChI=1S/C20H19N3O3/c1-26-18-8-7-16-17(19(18)13-5-3-2-4-6-13)9-14(10-21)23-20(16)22-11-15(25)12-24/h2-9,15,24-25H,11-12H2,1H3,(H,22,23)/t15-/m1/s1
InChIKeyQGZKJFIQKYXXCJ-OAHLLOKOSA-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-[[(2R)-2,3-dihydroxypropyl]amino]-6-methoxy-5-phenylisoquinoline-3-carbonitrile?
The IUPAC name of 1-[[(2R)-2,3-dihydroxypropyl]amino]-6-methoxy-5-phenylisoquinoline-3-carbonitrile (CID 58767510) is 1-[[(2R)-2,3-dihydroxypropyl]amino]-6-methoxy-5-phenylisoquinoline-3-carbonitrile.
What is the SMILES notation for 1-[[(2R)-2,3-dihydroxypropyl]amino]-6-methoxy-5-phenylisoquinoline-3-carbonitrile?
The canonical SMILES for 1-[[(2R)-2,3-dihydroxypropyl]amino]-6-methoxy-5-phenylisoquinoline-3-carbonitrile is COc1ccc2c(NC[C@@H](O)CO)nc(C#N)cc2c1-c1ccccc1.
What is the InChIKey of 1-[[(2R)-2,3-dihydroxypropyl]amino]-6-methoxy-5-phenylisoquinoline-3-carbonitrile?
The InChIKey is QGZKJFIQKYXXCJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-26-18-8-7-16-17(19(18)13-5-3-2-4-6-13)9-14(10-21)23-20(16)22-11-15(25)12-24/h2-9,15,24-25H,11-12H2,1H3,(H,22,23)/t15-/m1/s1.
What are the key properties of 1-[[(2R)-2,3-dihydroxypropyl]amino]-6-methoxy-5-phenylisoquinoline-3-carbonitrile?
1-[[(2R)-2,3-dihydroxypropyl]amino]-6-methoxy-5-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-[[(2R)-2,3-dihydroxypropyl]amino]-6-methoxy-5-phenylisoquinoline-3-carbonitrile is sourced from PubChem (CID 58767510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).