N-[(7S)-10-[[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

C37H45N3O8 — CID 124860835

IUPACN-[(7S)-10-[[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)[C@H](Nc1ccc3c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-3)C(C)C)CC2
InChIInChI=1S/C37H45N3O8/c1-20(2)34(37(43)40-14-13-22-15-30(44-4)31(45-5)17-24(22)19-40)39-28-12-10-25-26(18-29(28)42)27(38-21(3)41)11-9-23-16-32(46-6)35(47-7)36(48-8)33(23)25/h10,12,15-18,20,27,34H,9,11,13-14,19H2,1-8H3,(H,38,41)(H,39,42)/t27-,34+/m0/s1
InChIKeyDWLOFRWSHJHGIY-NDOVKIIASA-N
MW659.78 g/mol
LogP4.90
Rot. Bonds10

About N-[(7S)-10-[[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

N-[(7S)-10-[[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 124860835) has the molecular formula C37H45N3O8 and a molecular weight of 659.78 g/mol. Its IUPAC name is N-[(7S)-10-[[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

Compound NameN-[(7S)-10-[[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
PubChem CID124860835
Molecular FormulaC37H45N3O8
Molecular Weight659.78 g/mol
Exact Mass659.32
IUPAC NameN-[(7S)-10-[[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)[C@H](Nc1ccc3c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-3)C(C)C)CC2
InChIInChI=1S/C37H45N3O8/c1-20(2)34(37(43)40-14-13-22-15-30(44-4)31(45-5)17-24(22)19-40)39-28-12-10-25-26(18-29(28)42)27(38-21(3)41)11-9-23-16-32(46-6)35(47-7)36(48-8)33(23)25/h10,12,15-18,20,27,34H,9,11,13-14,19H2,1-8H3,(H,38,41)(H,39,42)/t27-,34+/m0/s1
InChIKeyDWLOFRWSHJHGIY-NDOVKIIASA-N
XLogP4.90
TPSA124.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.78
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(7S)-10-[[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide with MolForge

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Related Compounds

N-[(7R)-10-[[(2R,3S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxopentan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 124862304
1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid
CID 162911947
1-[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]piperidine-4-carboxylic acid
CID 110207849
N-[(7S)-1,2,3-trimethoxy-10-[[(2R)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 124906564
N-[(7S)-10-[[(2S)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 124877120
N-[(7S)-1,2,3-trimethoxy-10-[[(2S,3R)-3-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 75491320
ethyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperazine-1-carboxylate
CID 163088476
(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-cycloheptyl-3-methylbutanamide
CID 124863270
1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid
CID 162957365
3-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 163090422
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-prop-2-enylbutanamide
CID 163088023
N-[10-[[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 163079872

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-10-[[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The IUPAC name of N-[(7S)-10-[[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 124860835) is N-[(7S)-10-[[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.
What is the SMILES notation for N-[(7S)-10-[[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The canonical SMILES for N-[(7S)-10-[[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1cc2c(cc1OC)CN(C(=O)[C@H](Nc1ccc3c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-3)C(C)C)CC2.
What is the InChIKey of N-[(7S)-10-[[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The InChIKey is DWLOFRWSHJHGIY-NDOVKIIASA-N. The full InChI is InChI=1S/C37H45N3O8/c1-20(2)34(37(43)40-14-13-22-15-30(44-4)31(45-5)17-24(22)19-40)39-28-12-10-25-26(18-29(28)42)27(38-21(3)41)11-9-23-16-32(46-6)35(47-7)36(48-8)33(23)25/h10,12,15-18,20,27,34H,9,11,13-14,19H2,1-8H3,(H,38,41)(H,39,42)/t27-,34+/m0/s1.
What are the key properties of N-[(7S)-10-[[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
N-[(7S)-10-[[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 659.78 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-10-[[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 124860835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).