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

C35H41N3O6S — CID 163079872

IUPACN-[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
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NC(CCSC)C(=O)N3CCc4ccccc4C3)c(=O)cc1C(NC(C)=O)CC2
InChIInChI=1S/C35H41N3O6S/c1-21(39)36-27-12-10-23-18-31(42-2)33(43-3)34(44-4)32(23)25-11-13-28(30(40)19-26(25)27)37-29(15-17-45-5)35(41)38-16-14-22-8-6-7-9-24(22)20-38/h6-9,11,13,18-19,27,29H,10,12,14-17,20H2,1-5H3,(H,36,39)(H,37,40)
InChIKeyVOPFBQYKRXUZJK-UHFFFAOYSA-N
MW631.80 g/mol
LogP4.98
Rot. Bonds10

About 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

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 (PubChem CID 163079872) has the molecular formula C35H41N3O6S and a molecular weight of 631.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID163079872
Molecular FormulaC35H41N3O6S
Molecular Weight631.80 g/mol
Exact Mass631.27
IUPAC NameN-[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
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NC(CCSC)C(=O)N3CCc4ccccc4C3)c(=O)cc1C(NC(C)=O)CC2
InChIInChI=1S/C35H41N3O6S/c1-21(39)36-27-12-10-23-18-31(42-2)33(43-3)34(44-4)32(23)25-11-13-28(30(40)19-26(25)27)37-29(15-17-45-5)35(41)38-16-14-22-8-6-7-9-24(22)20-38/h6-9,11,13,18-19,27,29H,10,12,14-17,20H2,1-5H3,(H,36,39)(H,37,40)
InChIKeyVOPFBQYKRXUZJK-UHFFFAOYSA-N
XLogP4.98
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.80
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
CID 162900642
N-[(7S)-1,2,3-trimethoxy-10-[[(2S)-4-methylsulfanyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 75491136
(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3-methylbutyl)-4-methylsulfanylbutanamide
CID 124864419
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-methoxyethyl)-4-methylsulfanylbutanamide
CID 110207128
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanyl-N-prop-2-enylbutanamide
CID 163080568
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
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
2-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 163032155
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanyl-N-(pyridin-2-ylmethyl)butanamide
CID 163088403
(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(pyridin-4-ylmethyl)butanamide
CID 124863163
3-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanylbutanoyl]amino]-4-methoxy-N-methylbenzamide
CID 163098687
(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,3-benzodioxol-5-yl)-4-methylsulfanylbutanamide
CID 124862114

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(c(OC)c1OC)-c1ccc(NC(CCSC)C(=O)N3CCc4ccccc4C3)c(=O)cc1C(NC(C)=O)CC2.
What is the InChIKey of 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?
The InChIKey is VOPFBQYKRXUZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O6S/c1-21(39)36-27-12-10-23-18-31(42-2)33(43-3)34(44-4)32(23)25-11-13-28(30(40)19-26(25)27)37-29(15-17-45-5)35(41)38-16-14-22-8-6-7-9-24(22)20-38/h6-9,11,13,18-19,27,29H,10,12,14-17,20H2,1-5H3,(H,36,39)(H,37,40).
What are the key properties of 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?
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 has a molecular weight of 631.80 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163079872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).