N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[(Z)-[(5Z)-4-methyl-5-(2-methylpropylidene)-3,6-dioxopiperazin-2-ylidene]methyl]benzamide

C36H40N4O5 — CID 67763018

IUPACN-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[(Z)-[(5Z)-4-methyl-5-(2-methylpropylidene)-3,6-dioxopiperazin-2-ylidene]methyl]benzamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc(/C=c4\[nH]c(=O)/c(=C/C(C)C)n(C)c4=O)c3)cc1)CC2
InChIInChI=1S/C36H40N4O5/c1-23(2)17-31-35(42)38-30(36(43)39(31)3)19-25-7-6-8-27(18-25)34(41)37-29-11-9-24(10-12-29)13-15-40-16-14-26-20-32(44-4)33(45-5)21-28(26)22-40/h6-12,17-21,23H,13-16,22H2,1-5H3,(H,37,41)(H,38,42)/b30-19-,31-17-
InChIKeyQEGNZHVGNUUXJD-UXNCMSBCSA-N
MW608.74 g/mol
LogP3.21
Rot. Bonds9

About N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[(Z)-[(5Z)-4-methyl-5-(2-methylpropylidene)-3,6-dioxopiperazin-2-ylidene]methyl]benzamide

N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[(Z)-[(5Z)-4-methyl-5-(2-methylpropylidene)-3,6-dioxopiperazin-2-ylidene]methyl]benzamide (PubChem CID 67763018) has the molecular formula C36H40N4O5 and a molecular weight of 608.74 g/mol. Its IUPAC name is N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[(Z)-[(5Z)-4-methyl-5-(2-methylpropylidene)-3,6-dioxopiperazin-2-ylidene]methyl]benzamide.

Molecular Properties

Compound NameN-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[(Z)-[(5Z)-4-methyl-5-(2-methylpropylidene)-3,6-dioxopiperazin-2-ylidene]methyl]benzamide
PubChem CID67763018
Molecular FormulaC36H40N4O5
Molecular Weight608.74 g/mol
Exact Mass608.30
IUPAC NameN-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[(Z)-[(5Z)-4-methyl-5-(2-methylpropylidene)-3,6-dioxopiperazin-2-ylidene]methyl]benzamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc(/C=c4\[nH]c(=O)/c(=C/C(C)C)n(C)c4=O)c3)cc1)CC2
InChIInChI=1S/C36H40N4O5/c1-23(2)17-31-35(42)38-30(36(43)39(31)3)19-25-7-6-8-27(18-25)34(41)37-29-11-9-24(10-12-29)13-15-40-16-14-26-20-32(44-4)33(45-5)21-28(26)22-40/h6-12,17-21,23H,13-16,22H2,1-5H3,(H,37,41)(H,38,42)/b30-19-,31-17-
InChIKeyQEGNZHVGNUUXJD-UXNCMSBCSA-N
XLogP3.21
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.74
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[(Z)-[(5Z)-4-methyl-5-(2-methylpropylidene)-3,6-dioxopiperazin-2-ylidene]methyl]benzamide with MolForge

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Related Compounds

N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[(Z)-[(5Z)-5-(3,3-dimethylbutylidene)-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]benzamide
CID 67762834
[3-[[5-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]methylidene]-1-methyl-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] acetate
CID 54107102
2-[(2Z,5Z)-2-benzylidene-5-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]methylidene]-3,6-dioxopiperazin-1-yl]acetic acid
CID 15411140
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-methyl-5-[(3-methyl-1-benzothiophen-2-yl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]benzamide
CID 67762929
3-[(Z)-[(5Z)-5-benzylidene-4-[2-(dimethylamino)ethyl]-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]benzamide
CID 67692028
6-benzylidene-3-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]methoxy]phenyl]methylidene]-1-methylpiperazine-2,5-dione
CID 54359755
3-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]benzamide
CID 70198659
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-3-carboxamide;hydrochloride
CID 101043823
N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-2-methylbenzamide
CID 22004551
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(dodecanoylamino)benzamide
CID 122188659
1-(4-aminophenyl)-3-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]urea
CID 44565509
methyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-nitrobenzoate
CID 25223300

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[(Z)-[(5Z)-4-methyl-5-(2-methylpropylidene)-3,6-dioxopiperazin-2-ylidene]methyl]benzamide?
The IUPAC name of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[(Z)-[(5Z)-4-methyl-5-(2-methylpropylidene)-3,6-dioxopiperazin-2-ylidene]methyl]benzamide (CID 67763018) is N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[(Z)-[(5Z)-4-methyl-5-(2-methylpropylidene)-3,6-dioxopiperazin-2-ylidene]methyl]benzamide.
What is the SMILES notation for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[(Z)-[(5Z)-4-methyl-5-(2-methylpropylidene)-3,6-dioxopiperazin-2-ylidene]methyl]benzamide?
The canonical SMILES for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[(Z)-[(5Z)-4-methyl-5-(2-methylpropylidene)-3,6-dioxopiperazin-2-ylidene]methyl]benzamide is COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc(/C=c4\[nH]c(=O)/c(=C/C(C)C)n(C)c4=O)c3)cc1)CC2.
What is the InChIKey of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[(Z)-[(5Z)-4-methyl-5-(2-methylpropylidene)-3,6-dioxopiperazin-2-ylidene]methyl]benzamide?
The InChIKey is QEGNZHVGNUUXJD-UXNCMSBCSA-N. The full InChI is InChI=1S/C36H40N4O5/c1-23(2)17-31-35(42)38-30(36(43)39(31)3)19-25-7-6-8-27(18-25)34(41)37-29-11-9-24(10-12-29)13-15-40-16-14-26-20-32(44-4)33(45-5)21-28(26)22-40/h6-12,17-21,23H,13-16,22H2,1-5H3,(H,37,41)(H,38,42)/b30-19-,31-17-.
What are the key properties of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[(Z)-[(5Z)-4-methyl-5-(2-methylpropylidene)-3,6-dioxopiperazin-2-ylidene]methyl]benzamide?
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[(Z)-[(5Z)-4-methyl-5-(2-methylpropylidene)-3,6-dioxopiperazin-2-ylidene]methyl]benzamide has a molecular weight of 608.74 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[(Z)-[(5Z)-4-methyl-5-(2-methylpropylidene)-3,6-dioxopiperazin-2-ylidene]methyl]benzamide is sourced from PubChem (CID 67763018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).