5-[[(3S)-3-(hydroxymethyl)-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carbonitrile

C31H29N3O2 — CID 164575738

IUPAC5-[[(3S)-3-(hydroxymethyl)-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carbonitrile
SMILESCc1c(COc2ccc3c(c2)CN(Cc2cncc(C#N)c2)[C@H](CO)C3)cccc1-c1ccccc1
InChIInChI=1S/C31H29N3O2/c1-22-27(8-5-9-31(22)25-6-3-2-4-7-25)21-36-30-11-10-26-13-29(20-35)34(19-28(26)14-30)18-24-12-23(15-32)16-33-17-24/h2-12,14,16-17,29,35H,13,18-21H2,1H3/t29-/m0/s1
InChIKeyKMBFCHVIGIFADS-LJAQVGFWSA-N
MW475.59 g/mol
LogP5.43
Rot. Bonds7

About 5-[[(3S)-3-(hydroxymethyl)-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carbonitrile

5-[[(3S)-3-(hydroxymethyl)-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carbonitrile (PubChem CID 164575738) has the molecular formula C31H29N3O2 and a molecular weight of 475.59 g/mol. Its IUPAC name is 5-[[(3S)-3-(hydroxymethyl)-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[(3S)-3-(hydroxymethyl)-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carbonitrile
PubChem CID164575738
Molecular FormulaC31H29N3O2
Molecular Weight475.59 g/mol
Exact Mass475.23
IUPAC Name5-[[(3S)-3-(hydroxymethyl)-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carbonitrile
SMILESCc1c(COc2ccc3c(c2)CN(Cc2cncc(C#N)c2)[C@H](CO)C3)cccc1-c1ccccc1
InChIInChI=1S/C31H29N3O2/c1-22-27(8-5-9-31(22)25-6-3-2-4-7-25)21-36-30-11-10-26-13-29(20-35)34(19-28(26)14-30)18-24-12-23(15-32)16-33-17-24/h2-12,14,16-17,29,35H,13,18-21H2,1H3/t29-/m0/s1
InChIKeyKMBFCHVIGIFADS-LJAQVGFWSA-N
XLogP5.43
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-3-(hydroxymethyl)-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[(3S)-3-(hydroxymethyl)-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carbonitrile (CID 164575738) is 5-[[(3S)-3-(hydroxymethyl)-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[(3S)-3-(hydroxymethyl)-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[(3S)-3-(hydroxymethyl)-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carbonitrile is Cc1c(COc2ccc3c(c2)CN(Cc2cncc(C#N)c2)[C@H](CO)C3)cccc1-c1ccccc1.
What is the InChIKey of 5-[[(3S)-3-(hydroxymethyl)-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carbonitrile?
The InChIKey is KMBFCHVIGIFADS-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H29N3O2/c1-22-27(8-5-9-31(22)25-6-3-2-4-7-25)21-36-30-11-10-26-13-29(20-35)34(19-28(26)14-30)18-24-12-23(15-32)16-33-17-24/h2-12,14,16-17,29,35H,13,18-21H2,1H3/t29-/m0/s1.
What are the key properties of 5-[[(3S)-3-(hydroxymethyl)-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carbonitrile?
5-[[(3S)-3-(hydroxymethyl)-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 475.59 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-3-(hydroxymethyl)-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 164575738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).