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

C33H34N4O2 — CID 164575763

IUPAC5-[[(3S)-3-[(2-hydroxyethylamino)methyl]-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](CNCCO)C3)cccc1-c1ccccc1
InChIInChI=1S/C33H34N4O2/c1-24-29(8-5-9-33(24)27-6-3-2-4-7-27)23-39-32-11-10-28-15-31(20-35-12-13-38)37(22-30(28)16-32)21-26-14-25(17-34)18-36-19-26/h2-11,14,16,18-19,31,35,38H,12-13,15,20-23H2,1H3/t31-/m0/s1
InChIKeyDMIBMUMPVVNRIX-HKBQPEDESA-N
MW518.66 g/mol
LogP5.02
Rot. Bonds10

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

5-[[(3S)-3-[(2-hydroxyethylamino)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carbonitrile (PubChem CID 164575763) has the molecular formula C33H34N4O2 and a molecular weight of 518.66 g/mol. Its IUPAC name is 5-[[(3S)-3-[(2-hydroxyethylamino)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[(3S)-3-[(2-hydroxyethylamino)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carbonitrile
PubChem CID164575763
Molecular FormulaC33H34N4O2
Molecular Weight518.66 g/mol
Exact Mass518.27
IUPAC Name5-[[(3S)-3-[(2-hydroxyethylamino)methyl]-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](CNCCO)C3)cccc1-c1ccccc1
InChIInChI=1S/C33H34N4O2/c1-24-29(8-5-9-33(24)27-6-3-2-4-7-27)23-39-32-11-10-28-15-31(20-35-12-13-38)37(22-30(28)16-32)21-26-14-25(17-34)18-36-19-26/h2-11,14,16,18-19,31,35,38H,12-13,15,20-23H2,1H3/t31-/m0/s1
InChIKeyDMIBMUMPVVNRIX-HKBQPEDESA-N
XLogP5.02
TPSA81.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-3-[(2-hydroxyethylamino)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[(3S)-3-[(2-hydroxyethylamino)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carbonitrile (CID 164575763) is 5-[[(3S)-3-[(2-hydroxyethylamino)methyl]-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-[(2-hydroxyethylamino)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[(3S)-3-[(2-hydroxyethylamino)methyl]-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](CNCCO)C3)cccc1-c1ccccc1.
What is the InChIKey of 5-[[(3S)-3-[(2-hydroxyethylamino)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carbonitrile?
The InChIKey is DMIBMUMPVVNRIX-HKBQPEDESA-N. The full InChI is InChI=1S/C33H34N4O2/c1-24-29(8-5-9-33(24)27-6-3-2-4-7-27)23-39-32-11-10-28-15-31(20-35-12-13-38)37(22-30(28)16-32)21-26-14-25(17-34)18-36-19-26/h2-11,14,16,18-19,31,35,38H,12-13,15,20-23H2,1H3/t31-/m0/s1.
What are the key properties of 5-[[(3S)-3-[(2-hydroxyethylamino)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carbonitrile?
5-[[(3S)-3-[(2-hydroxyethylamino)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 518.66 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-3-[(2-hydroxyethylamino)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 164575763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).