2-[[(3S)-2-[(5-cyano-3-pyridinyl)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]acetic acid

C33H32N4O3 — CID 164575773

IUPAC2-[[(3S)-2-[(5-cyano-3-pyridinyl)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]acetic acid
SMILESCc1c(COc2ccc3c(c2)CN(Cc2cncc(C#N)c2)[C@H](CNCC(=O)O)C3)cccc1-c1ccccc1
InChIInChI=1S/C33H32N4O3/c1-23-28(8-5-9-32(23)26-6-3-2-4-7-26)22-40-31-11-10-27-13-30(18-36-19-33(38)39)37(21-29(27)14-31)20-25-12-24(15-34)16-35-17-25/h2-12,14,16-17,30,36H,13,18-22H2,1H3,(H,38,39)/t30-/m0/s1
InChIKeyIKZPRHJLVZCBLI-PMERELPUSA-N
MW532.64 g/mol
LogP5.11
Rot. Bonds10

About 2-[[(3S)-2-[(5-cyano-3-pyridinyl)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]acetic acid

2-[[(3S)-2-[(5-cyano-3-pyridinyl)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]acetic acid (PubChem CID 164575773) has the molecular formula C33H32N4O3 and a molecular weight of 532.64 g/mol. Its IUPAC name is 2-[[(3S)-2-[(5-cyano-3-pyridinyl)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(3S)-2-[(5-cyano-3-pyridinyl)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]acetic acid
PubChem CID164575773
Molecular FormulaC33H32N4O3
Molecular Weight532.64 g/mol
Exact Mass532.25
IUPAC Name2-[[(3S)-2-[(5-cyano-3-pyridinyl)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]acetic acid
SMILESCc1c(COc2ccc3c(c2)CN(Cc2cncc(C#N)c2)[C@H](CNCC(=O)O)C3)cccc1-c1ccccc1
InChIInChI=1S/C33H32N4O3/c1-23-28(8-5-9-32(23)26-6-3-2-4-7-26)22-40-31-11-10-27-13-30(18-36-19-33(38)39)37(21-29(27)14-31)20-25-12-24(15-34)16-35-17-25/h2-12,14,16-17,30,36H,13,18-22H2,1H3,(H,38,39)/t30-/m0/s1
InChIKeyIKZPRHJLVZCBLI-PMERELPUSA-N
XLogP5.11
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-2-[(5-cyano-3-pyridinyl)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]acetic acid?
The IUPAC name of 2-[[(3S)-2-[(5-cyano-3-pyridinyl)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]acetic acid (CID 164575773) is 2-[[(3S)-2-[(5-cyano-3-pyridinyl)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[(3S)-2-[(5-cyano-3-pyridinyl)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[(3S)-2-[(5-cyano-3-pyridinyl)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]acetic acid is Cc1c(COc2ccc3c(c2)CN(Cc2cncc(C#N)c2)[C@H](CNCC(=O)O)C3)cccc1-c1ccccc1.
What is the InChIKey of 2-[[(3S)-2-[(5-cyano-3-pyridinyl)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]acetic acid?
The InChIKey is IKZPRHJLVZCBLI-PMERELPUSA-N. The full InChI is InChI=1S/C33H32N4O3/c1-23-28(8-5-9-32(23)26-6-3-2-4-7-26)22-40-31-11-10-27-13-30(18-36-19-33(38)39)37(21-29(27)14-31)20-25-12-24(15-34)16-35-17-25/h2-12,14,16-17,30,36H,13,18-22H2,1H3,(H,38,39)/t30-/m0/s1.
What are the key properties of 2-[[(3S)-2-[(5-cyano-3-pyridinyl)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]acetic acid?
2-[[(3S)-2-[(5-cyano-3-pyridinyl)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]acetic acid has a molecular weight of 532.64 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-2-[(5-cyano-3-pyridinyl)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]acetic acid is sourced from PubChem (CID 164575773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).