[3-[4-amino-5-(aminomethyl)-5,6-bis(isoquinolin-6-ylamino)-2,6-dioxo-1-phenylhexan-3-yl]phenyl]methyl 2,4-dimethylbenzoate

C47H44N6O4 — CID 66614335

IUPAC[3-[4-amino-5-(aminomethyl)-5,6-bis(isoquinolin-6-ylamino)-2,6-dioxo-1-phenylhexan-3-yl]phenyl]methyl 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCc2cccc(C(C(=O)Cc3ccccc3)C(N)C(CN)(Nc3ccc4cnccc4c3)C(=O)Nc3ccc4cnccc4c3)c2)c(C)c1
InChIInChI=1S/C47H44N6O4/c1-30-11-16-41(31(2)21-30)45(55)57-28-33-9-6-10-36(22-33)43(42(54)23-32-7-4-3-5-8-32)44(49)47(29-48,53-40-15-13-38-27-51-20-18-35(38)25-40)46(56)52-39-14-12-37-26-50-19-17-34(37)24-39/h3-22,24-27,43-44,53H,23,28-29,48-49H2,1-2H3,(H,52,56)
InChIKeyKEVCYDKUIBBXPE-UHFFFAOYSA-N
MW756.91 g/mol
LogP7.43
Rot. Bonds14

About [3-[4-amino-5-(aminomethyl)-5,6-bis(isoquinolin-6-ylamino)-2,6-dioxo-1-phenylhexan-3-yl]phenyl]methyl 2,4-dimethylbenzoate

[3-[4-amino-5-(aminomethyl)-5,6-bis(isoquinolin-6-ylamino)-2,6-dioxo-1-phenylhexan-3-yl]phenyl]methyl 2,4-dimethylbenzoate (PubChem CID 66614335) has the molecular formula C47H44N6O4 and a molecular weight of 756.91 g/mol. Its IUPAC name is [3-[4-amino-5-(aminomethyl)-5,6-bis(isoquinolin-6-ylamino)-2,6-dioxo-1-phenylhexan-3-yl]phenyl]methyl 2,4-dimethylbenzoate.

Molecular Properties

Compound Name[3-[4-amino-5-(aminomethyl)-5,6-bis(isoquinolin-6-ylamino)-2,6-dioxo-1-phenylhexan-3-yl]phenyl]methyl 2,4-dimethylbenzoate
PubChem CID66614335
Molecular FormulaC47H44N6O4
Molecular Weight756.91 g/mol
Exact Mass756.34
IUPAC Name[3-[4-amino-5-(aminomethyl)-5,6-bis(isoquinolin-6-ylamino)-2,6-dioxo-1-phenylhexan-3-yl]phenyl]methyl 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCc2cccc(C(C(=O)Cc3ccccc3)C(N)C(CN)(Nc3ccc4cnccc4c3)C(=O)Nc3ccc4cnccc4c3)c2)c(C)c1
InChIInChI=1S/C47H44N6O4/c1-30-11-16-41(31(2)21-30)45(55)57-28-33-9-6-10-36(22-33)43(42(54)23-32-7-4-3-5-8-32)44(49)47(29-48,53-40-15-13-38-27-51-20-18-35(38)25-40)46(56)52-39-14-12-37-26-50-19-17-34(37)24-39/h3-22,24-27,43-44,53H,23,28-29,48-49H2,1-2H3,(H,52,56)
InChIKeyKEVCYDKUIBBXPE-UHFFFAOYSA-N
XLogP7.43
TPSA162.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.91
LogP ≤ 57.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [3-[4-amino-5-(aminomethyl)-5,6-bis(isoquinolin-6-ylamino)-2,6-dioxo-1-phenylhexan-3-yl]phenyl]methyl 2,4-dimethylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[[4-[(2S)-1-amino-1,1-dideuterio-3-(isoquinolin-6-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate
CID 156630360
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]-N-methylcarbamate;2,4-dimethylbenzoic acid;[4-[1-(isoquinolin-6-ylamino)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate
CID 162200997
3-[[3-[1-amino-4-[3-[3-amino-1,2-bis(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-3-oxobutan-2-yl]phenyl]methyl]-2,4-dimethylbenzoic acid;2,4-dimethoxybenzoic acid;4-methoxybenzoic acid
CID 87577658
[4-[3-amino-1-(isoquinolin-8-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate
CID 166007945
benzyl 2,4-dimethylbenzoate;dihydrochloride
CID 156703415
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796123
[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate
CID 59563763
[[4-[(2S)-1-amino-1,1,2-trideuterio-3-[(1-deuterioisoquinolin-6-yl)amino]-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate
CID 156630369
3-amino-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide
CID 127030602
(3,5-dimethylphenyl)methyl 2,4-dimethylbenzoate
CID 583794
N-isoquinolin-6-yl-2-(3-methylanilino)acetamide
CID 59857964
N-isoquinolin-6-yl-2,2-dimethylpropanamide
CID 135199975

Frequently Asked Questions

What is the IUPAC name of [3-[4-amino-5-(aminomethyl)-5,6-bis(isoquinolin-6-ylamino)-2,6-dioxo-1-phenylhexan-3-yl]phenyl]methyl 2,4-dimethylbenzoate?
The IUPAC name of [3-[4-amino-5-(aminomethyl)-5,6-bis(isoquinolin-6-ylamino)-2,6-dioxo-1-phenylhexan-3-yl]phenyl]methyl 2,4-dimethylbenzoate (CID 66614335) is [3-[4-amino-5-(aminomethyl)-5,6-bis(isoquinolin-6-ylamino)-2,6-dioxo-1-phenylhexan-3-yl]phenyl]methyl 2,4-dimethylbenzoate.
What is the SMILES notation for [3-[4-amino-5-(aminomethyl)-5,6-bis(isoquinolin-6-ylamino)-2,6-dioxo-1-phenylhexan-3-yl]phenyl]methyl 2,4-dimethylbenzoate?
The canonical SMILES for [3-[4-amino-5-(aminomethyl)-5,6-bis(isoquinolin-6-ylamino)-2,6-dioxo-1-phenylhexan-3-yl]phenyl]methyl 2,4-dimethylbenzoate is Cc1ccc(C(=O)OCc2cccc(C(C(=O)Cc3ccccc3)C(N)C(CN)(Nc3ccc4cnccc4c3)C(=O)Nc3ccc4cnccc4c3)c2)c(C)c1.
What is the InChIKey of [3-[4-amino-5-(aminomethyl)-5,6-bis(isoquinolin-6-ylamino)-2,6-dioxo-1-phenylhexan-3-yl]phenyl]methyl 2,4-dimethylbenzoate?
The InChIKey is KEVCYDKUIBBXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44N6O4/c1-30-11-16-41(31(2)21-30)45(55)57-28-33-9-6-10-36(22-33)43(42(54)23-32-7-4-3-5-8-32)44(49)47(29-48,53-40-15-13-38-27-51-20-18-35(38)25-40)46(56)52-39-14-12-37-26-50-19-17-34(37)24-39/h3-22,24-27,43-44,53H,23,28-29,48-49H2,1-2H3,(H,52,56).
What are the key properties of [3-[4-amino-5-(aminomethyl)-5,6-bis(isoquinolin-6-ylamino)-2,6-dioxo-1-phenylhexan-3-yl]phenyl]methyl 2,4-dimethylbenzoate?
[3-[4-amino-5-(aminomethyl)-5,6-bis(isoquinolin-6-ylamino)-2,6-dioxo-1-phenylhexan-3-yl]phenyl]methyl 2,4-dimethylbenzoate has a molecular weight of 756.91 g/mol, XLogP of 7.43, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-amino-5-(aminomethyl)-5,6-bis(isoquinolin-6-ylamino)-2,6-dioxo-1-phenylhexan-3-yl]phenyl]methyl 2,4-dimethylbenzoate is sourced from PubChem (CID 66614335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).