N-(3-acetylphenyl)-2-[4-[(4S,5R,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide

C40H44N2O7 — CID 6680359

IUPACN-(3-acetylphenyl)-2-[4-[(4S,5R,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
SMILESCOc1cc2c(cc1OC)CN(C[C@H]1OC(c3ccc(CC(=O)Nc4cccc(C(C)=O)c4)cc3)O[C@@H](c3ccc(CO)cc3)[C@H]1C)CC2
InChIInChI=1S/C40H44N2O7/c1-25-37(23-42-17-16-32-20-35(46-3)36(47-4)21-33(32)22-42)48-40(49-39(25)29-12-10-28(24-43)11-13-29)30-14-8-27(9-15-30)18-38(45)41-34-7-5-6-31(19-34)26(2)44/h5-15,19-21,25,37,39-40,43H,16-18,22-24H2,1-4H3,(H,41,45)/t25-,37+,39+,40?/m0/s1
InChIKeySZWOTSUGKFJMDR-KCUABOTKSA-N
MW664.80 g/mol
LogP6.43
Rot. Bonds11

About N-(3-acetylphenyl)-2-[4-[(4S,5R,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide

N-(3-acetylphenyl)-2-[4-[(4S,5R,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 6680359) has the molecular formula C40H44N2O7 and a molecular weight of 664.80 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[4-[(4S,5R,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[4-[(4S,5R,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
PubChem CID6680359
Molecular FormulaC40H44N2O7
Molecular Weight664.80 g/mol
Exact Mass664.31
IUPAC NameN-(3-acetylphenyl)-2-[4-[(4S,5R,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
SMILESCOc1cc2c(cc1OC)CN(C[C@H]1OC(c3ccc(CC(=O)Nc4cccc(C(C)=O)c4)cc3)O[C@@H](c3ccc(CO)cc3)[C@H]1C)CC2
InChIInChI=1S/C40H44N2O7/c1-25-37(23-42-17-16-32-20-35(46-3)36(47-4)21-33(32)22-42)48-40(49-39(25)29-12-10-28(24-43)11-13-29)30-14-8-27(9-15-30)18-38(45)41-34-7-5-6-31(19-34)26(2)44/h5-15,19-21,25,37,39-40,43H,16-18,22-24H2,1-4H3,(H,41,45)/t25-,37+,39+,40?/m0/s1
InChIKeySZWOTSUGKFJMDR-KCUABOTKSA-N
XLogP6.43
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.80
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(3-acetylphenyl)-2-[4-[(4S,5R,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide with MolForge

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Related Compounds

N-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
CID 3616456
N-(3-acetylphenyl)-2-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
CID 3592179
N-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
CID 4092122
1-[4-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
CID 6706027
[(2S)-1-[[4-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 6692005
4-[[2-[4-[(2S,4S,5R,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
CID 6686313
N-[[3-[3-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6692073
1-(1-adamantyl)-3-[[4-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6692022
1-(1-adamantyl)-3-[[4-[(2S,4S,5R,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6686276
4-[[3-[3-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
CID 6692082
1-[[3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 3274576
(2R)-N-[3-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6691988

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[4-[(4S,5R,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[4-[(4S,5R,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide (CID 6680359) is N-(3-acetylphenyl)-2-[4-[(4S,5R,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[4-[(4S,5R,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[4-[(4S,5R,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide is COc1cc2c(cc1OC)CN(C[C@H]1OC(c3ccc(CC(=O)Nc4cccc(C(C)=O)c4)cc3)O[C@@H](c3ccc(CO)cc3)[C@H]1C)CC2.
What is the InChIKey of N-(3-acetylphenyl)-2-[4-[(4S,5R,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide?
The InChIKey is SZWOTSUGKFJMDR-KCUABOTKSA-N. The full InChI is InChI=1S/C40H44N2O7/c1-25-37(23-42-17-16-32-20-35(46-3)36(47-4)21-33(32)22-42)48-40(49-39(25)29-12-10-28(24-43)11-13-29)30-14-8-27(9-15-30)18-38(45)41-34-7-5-6-31(19-34)26(2)44/h5-15,19-21,25,37,39-40,43H,16-18,22-24H2,1-4H3,(H,41,45)/t25-,37+,39+,40?/m0/s1.
What are the key properties of N-(3-acetylphenyl)-2-[4-[(4S,5R,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide?
N-(3-acetylphenyl)-2-[4-[(4S,5R,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 664.80 g/mol, XLogP of 6.43, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[4-[(4S,5R,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 6680359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).