methyl 4-phenyl-1-[(1S)-1-pyridin-2-ylethyl]isoquinoline-3-carboxylate

C24H20N2O2 — CID 138966980

IUPACmethyl 4-phenyl-1-[(1S)-1-pyridin-2-ylethyl]isoquinoline-3-carboxylate
SMILESCOC(=O)c1nc([C@@H](C)c2ccccn2)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C24H20N2O2/c1-16(20-14-8-9-15-25-20)22-19-13-7-6-12-18(19)21(17-10-4-3-5-11-17)23(26-22)24(27)28-2/h3-16H,1-2H3/t16-/m0/s1
InChIKeySBLAUFABQORCON-INIZCTEOSA-N
MW368.44 g/mol
LogP5.24
Rot. Bonds4

About methyl 4-phenyl-1-[(1S)-1-pyridin-2-ylethyl]isoquinoline-3-carboxylate

methyl 4-phenyl-1-[(1S)-1-pyridin-2-ylethyl]isoquinoline-3-carboxylate (PubChem CID 138966980) has the molecular formula C24H20N2O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is methyl 4-phenyl-1-[(1S)-1-pyridin-2-ylethyl]isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-phenyl-1-[(1S)-1-pyridin-2-ylethyl]isoquinoline-3-carboxylate
PubChem CID138966980
Molecular FormulaC24H20N2O2
Molecular Weight368.44 g/mol
Exact Mass368.15
IUPAC Namemethyl 4-phenyl-1-[(1S)-1-pyridin-2-ylethyl]isoquinoline-3-carboxylate
SMILESCOC(=O)c1nc([C@@H](C)c2ccccn2)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C24H20N2O2/c1-16(20-14-8-9-15-25-20)22-19-13-7-6-12-18(19)21(17-10-4-3-5-11-17)23(26-22)24(27)28-2/h3-16H,1-2H3/t16-/m0/s1
InChIKeySBLAUFABQORCON-INIZCTEOSA-N
XLogP5.24
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.44
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Isoquinoline-3-carboxylic acid
CID 124656
Methyl 3-isoquinolinecarboxylate
CID 725374
Isoquinoline-1-carboxylic acid
CID 68092
Benzoic acid 4-isoquinolin-1-yl-1-phenethyl-piperidin-4-yl ester
CID 319767
6H-Pyrido[2,3,4-kl]acridin-6-one, 4-methoxy-
CID 391209
Erymelanthine
CID 44570488
Ethyl isoquinolin-3-carboxylate
CID 11435602
3-Isoquinolinecarboxylic acid hydrate
CID 2736704
Isoquinolin-1-yl(phenyl)methyl benzoate
CID 230508
(3,3-Dimethyl-2-oxobutyl) 2-pyridin-3-ylquinoline-4-carboxylate
CID 2401604
Methyl 6-[(quinolin-3-ylamino)carbonyl]pyridine-2-carboxylate
CID 3240298
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-fluorobenzoate
CID 11921403

Frequently Asked Questions

What is the IUPAC name of methyl 4-phenyl-1-[(1S)-1-pyridin-2-ylethyl]isoquinoline-3-carboxylate?
The IUPAC name of methyl 4-phenyl-1-[(1S)-1-pyridin-2-ylethyl]isoquinoline-3-carboxylate (CID 138966980) is methyl 4-phenyl-1-[(1S)-1-pyridin-2-ylethyl]isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-phenyl-1-[(1S)-1-pyridin-2-ylethyl]isoquinoline-3-carboxylate?
The canonical SMILES for methyl 4-phenyl-1-[(1S)-1-pyridin-2-ylethyl]isoquinoline-3-carboxylate is COC(=O)c1nc([C@@H](C)c2ccccn2)c2ccccc2c1-c1ccccc1.
What is the InChIKey of methyl 4-phenyl-1-[(1S)-1-pyridin-2-ylethyl]isoquinoline-3-carboxylate?
The InChIKey is SBLAUFABQORCON-INIZCTEOSA-N. The full InChI is InChI=1S/C24H20N2O2/c1-16(20-14-8-9-15-25-20)22-19-13-7-6-12-18(19)21(17-10-4-3-5-11-17)23(26-22)24(27)28-2/h3-16H,1-2H3/t16-/m0/s1.
What are the key properties of methyl 4-phenyl-1-[(1S)-1-pyridin-2-ylethyl]isoquinoline-3-carboxylate?
methyl 4-phenyl-1-[(1S)-1-pyridin-2-ylethyl]isoquinoline-3-carboxylate has a molecular weight of 368.44 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-phenyl-1-[(1S)-1-pyridin-2-ylethyl]isoquinoline-3-carboxylate is sourced from PubChem (CID 138966980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).