(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

C38H38N2O4 — CID 177422624

IUPAC(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1ccc(C[C@@H]2c3cc(OCc4ccccc4)c(OC)cc3CCN2C(=O)N[C@H](C)c2cccc3ccccc23)cc1
InChIInChI=1S/C38H38N2O4/c1-26(32-15-9-13-29-12-7-8-14-33(29)32)39-38(41)40-21-20-30-23-36(43-3)37(44-25-28-10-5-4-6-11-28)24-34(30)35(40)22-27-16-18-31(42-2)19-17-27/h4-19,23-24,26,35H,20-22,25H2,1-3H3,(H,39,41)/t26-,35-/m1/s1
InChIKeyKVLYHOHOSCXKLW-JXSYCYSGSA-N
MW586.73 g/mol
LogP8.05
Rot. Bonds9

About (1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 177422624) has the molecular formula C38H38N2O4 and a molecular weight of 586.73 g/mol. Its IUPAC name is (1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID177422624
Molecular FormulaC38H38N2O4
Molecular Weight586.73 g/mol
Exact Mass586.28
IUPAC Name(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1ccc(C[C@@H]2c3cc(OCc4ccccc4)c(OC)cc3CCN2C(=O)N[C@H](C)c2cccc3ccccc23)cc1
InChIInChI=1S/C38H38N2O4/c1-26(32-15-9-13-29-12-7-8-14-33(29)32)39-38(41)40-21-20-30-23-36(43-3)37(44-25-28-10-5-4-6-11-28)24-34(30)35(40)22-27-16-18-31(42-2)19-17-27/h4-19,23-24,26,35H,20-22,25H2,1-3H3,(H,39,41)/t26-,35-/m1/s1
InChIKeyKVLYHOHOSCXKLW-JXSYCYSGSA-N
XLogP8.05
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.73
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-benzyl-6-hydroxy-7-methoxy-N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 606162
ethyl (1R)-6-methoxy-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 9498962
2-[6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(naphthalen-1-ylmethyl)acetamide
CID 22742684
1-(7-methoxy-1-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 563942
(1R)-6,7-dimethoxy-1-[[3-[[(1S)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-4-phenylmethoxyphenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinoline
CID 71531017
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 26791544
2-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(1-naphthalen-1-ylethyl)acetamide
CID 22742601
N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 10185596
(1R)-6,7-dimethoxy-1-[[(4-methoxybenzoyl)amino]methyl]-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148368
benzyl 7-methoxy-1-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11270028
(1S)-6,7-dimethoxy-1-methyl-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 14504439
2-methyl-6,7-bis(phenylmethoxy)-1-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 14278314

Frequently Asked Questions

What is the IUPAC name of (1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 177422624) is (1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1ccc(C[C@@H]2c3cc(OCc4ccccc4)c(OC)cc3CCN2C(=O)N[C@H](C)c2cccc3ccccc23)cc1.
What is the InChIKey of (1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is KVLYHOHOSCXKLW-JXSYCYSGSA-N. The full InChI is InChI=1S/C38H38N2O4/c1-26(32-15-9-13-29-12-7-8-14-33(29)32)39-38(41)40-21-20-30-23-36(43-3)37(44-25-28-10-5-4-6-11-28)24-34(30)35(40)22-27-16-18-31(42-2)19-17-27/h4-19,23-24,26,35H,20-22,25H2,1-3H3,(H,39,41)/t26-,35-/m1/s1.
What are the key properties of (1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 586.73 g/mol, XLogP of 8.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 177422624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).