5-(3-methoxyphenyl)-8-[(2-phenylpyrrolidin-1-yl)methyl]isoquinoline

C27H26N2O — CID 118916643

IUPAC5-(3-methoxyphenyl)-8-[(2-phenylpyrrolidin-1-yl)methyl]isoquinoline
SMILESCOc1cccc(-c2ccc(CN3CCCC3c3ccccc3)c3cnccc23)c1
InChIInChI=1S/C27H26N2O/c1-30-23-10-5-9-21(17-23)24-13-12-22(26-18-28-15-14-25(24)26)19-29-16-6-11-27(29)20-7-3-2-4-8-20/h2-5,7-10,12-15,17-18,27H,6,11,16,19H2,1H3
InChIKeySUDUELXRNDHBOU-UHFFFAOYSA-N
MW394.52 g/mol
LogP6.25
Rot. Bonds5

About 5-(3-methoxyphenyl)-8-[(2-phenylpyrrolidin-1-yl)methyl]isoquinoline

5-(3-methoxyphenyl)-8-[(2-phenylpyrrolidin-1-yl)methyl]isoquinoline (PubChem CID 118916643) has the molecular formula C27H26N2O and a molecular weight of 394.52 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-8-[(2-phenylpyrrolidin-1-yl)methyl]isoquinoline.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-8-[(2-phenylpyrrolidin-1-yl)methyl]isoquinoline
PubChem CID118916643
Molecular FormulaC27H26N2O
Molecular Weight394.52 g/mol
Exact Mass394.20
IUPAC Name5-(3-methoxyphenyl)-8-[(2-phenylpyrrolidin-1-yl)methyl]isoquinoline
SMILESCOc1cccc(-c2ccc(CN3CCCC3c3ccccc3)c3cnccc23)c1
InChIInChI=1S/C27H26N2O/c1-30-23-10-5-9-21(17-23)24-13-12-22(26-18-28-15-14-25(24)26)19-29-16-6-11-27(29)20-7-3-2-4-8-20/h2-5,7-10,12-15,17-18,27H,6,11,16,19H2,1H3
InChIKeySUDUELXRNDHBOU-UHFFFAOYSA-N
XLogP6.25
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]pyridine
CID 122138322
2-[[[5-(3-methoxyphenyl)isoquinolin-8-yl]methylamino]methyl]phenol
CID 42797606
4-[[(2R)-2-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]methyl]quinoline
CID 95840267
N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-phenylpyridine-4-carboxamide
CID 118916588
(2R)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylpropanamide
CID 125465641
2-[2-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 77097604
N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 118916626
3-[2-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methylamino]-2-oxoethyl]-3-phenylpyrrolidine-1-carboxylic acid
CID 138503531
5-(3-methoxyphenyl)-4-phenyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 24563781
2-(3-bromophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide
CID 118928938
(2S)-1-ethyl-2-(3-methoxyphenyl)pyrrolidine
CID 95154091
(2R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-2-phenylazetidine
CID 99928005

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-8-[(2-phenylpyrrolidin-1-yl)methyl]isoquinoline?
The IUPAC name of 5-(3-methoxyphenyl)-8-[(2-phenylpyrrolidin-1-yl)methyl]isoquinoline (CID 118916643) is 5-(3-methoxyphenyl)-8-[(2-phenylpyrrolidin-1-yl)methyl]isoquinoline.
What is the SMILES notation for 5-(3-methoxyphenyl)-8-[(2-phenylpyrrolidin-1-yl)methyl]isoquinoline?
The canonical SMILES for 5-(3-methoxyphenyl)-8-[(2-phenylpyrrolidin-1-yl)methyl]isoquinoline is COc1cccc(-c2ccc(CN3CCCC3c3ccccc3)c3cnccc23)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-8-[(2-phenylpyrrolidin-1-yl)methyl]isoquinoline?
The InChIKey is SUDUELXRNDHBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O/c1-30-23-10-5-9-21(17-23)24-13-12-22(26-18-28-15-14-25(24)26)19-29-16-6-11-27(29)20-7-3-2-4-8-20/h2-5,7-10,12-15,17-18,27H,6,11,16,19H2,1H3.
What are the key properties of 5-(3-methoxyphenyl)-8-[(2-phenylpyrrolidin-1-yl)methyl]isoquinoline?
5-(3-methoxyphenyl)-8-[(2-phenylpyrrolidin-1-yl)methyl]isoquinoline has a molecular weight of 394.52 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-8-[(2-phenylpyrrolidin-1-yl)methyl]isoquinoline is sourced from PubChem (CID 118916643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).