3-[[(2R)-oxolan-2-yl]methylamino]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C21H23N3O — CID 29072194

IUPAC3-[[(2R)-oxolan-2-yl]methylamino]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESN#Cc1c(NC[C@H]2CCCO2)nc(-c2ccccc2)c2c1CCCC2
InChIInChI=1S/C21H23N3O/c22-13-19-17-10-4-5-11-18(17)20(15-7-2-1-3-8-15)24-21(19)23-14-16-9-6-12-25-16/h1-3,7-8,16H,4-6,9-12,14H2,(H,23,24)/t16-/m1/s1
InChIKeyJBBZUNGXFWVKHJ-MRXNPFEDSA-N
MW333.43 g/mol
LogP4.09
Rot. Bonds4

About 3-[[(2R)-oxolan-2-yl]methylamino]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

3-[[(2R)-oxolan-2-yl]methylamino]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 29072194) has the molecular formula C21H23N3O and a molecular weight of 333.43 g/mol. Its IUPAC name is 3-[[(2R)-oxolan-2-yl]methylamino]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-[[(2R)-oxolan-2-yl]methylamino]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID29072194
Molecular FormulaC21H23N3O
Molecular Weight333.43 g/mol
Exact Mass333.18
IUPAC Name3-[[(2R)-oxolan-2-yl]methylamino]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESN#Cc1c(NC[C@H]2CCCO2)nc(-c2ccccc2)c2c1CCCC2
InChIInChI=1S/C21H23N3O/c22-13-19-17-10-4-5-11-18(17)20(15-7-2-1-3-8-15)24-21(19)23-14-16-9-6-12-25-16/h1-3,7-8,16H,4-6,9-12,14H2,(H,23,24)/t16-/m1/s1
InChIKeyJBBZUNGXFWVKHJ-MRXNPFEDSA-N
XLogP4.09
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[(2R)-oxolan-2-yl]methylamino]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile with MolForge

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Related Compounds

2-[4-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)piperazin-1-yl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 29104954
7-methyl-1-(oxolan-2-ylmethylamino)-3-(pyridin-2-ylmethylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
CID 4892295
2-(oxolan-2-ylmethylamino)imidazo[1,2-a]pyridine-3-carbonitrile
CID 133462550
5,6-dimethyl-3-[[(2S)-oxolan-2-yl]methylamino]pyridazine-4-carbonitrile
CID 31535231
5,6-dimethyl-3-[[(2R)-oxolan-2-yl]methylamino]pyridazine-4-carbonitrile
CID 31535232
9-benzyl-5-(oxolan-2-ylmethylamino)-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile
CID 42650093
2-(oxolan-2-ylmethylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 78966425
N-(oxolan-2-ylmethyl)-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine
CID 58603315
2-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile
CID 112935683
N-[3-(oxolan-2-ylmethylamino)quinoxalin-2-yl]benzenesulfonamide
CID 3421168
4-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile
CID 112935685
3-(oxan-2-ylmethylamino)pyridazine-4-carbonitrile
CID 80510609

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-oxolan-2-yl]methylamino]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 3-[[(2R)-oxolan-2-yl]methylamino]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 29072194) is 3-[[(2R)-oxolan-2-yl]methylamino]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 3-[[(2R)-oxolan-2-yl]methylamino]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 3-[[(2R)-oxolan-2-yl]methylamino]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is N#Cc1c(NC[C@H]2CCCO2)nc(-c2ccccc2)c2c1CCCC2.
What is the InChIKey of 3-[[(2R)-oxolan-2-yl]methylamino]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is JBBZUNGXFWVKHJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23N3O/c22-13-19-17-10-4-5-11-18(17)20(15-7-2-1-3-8-15)24-21(19)23-14-16-9-6-12-25-16/h1-3,7-8,16H,4-6,9-12,14H2,(H,23,24)/t16-/m1/s1.
What are the key properties of 3-[[(2R)-oxolan-2-yl]methylamino]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
3-[[(2R)-oxolan-2-yl]methylamino]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 333.43 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-oxolan-2-yl]methylamino]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 29072194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).