methyl 4-[[4-[2-[2-(methylamino)propanoylamino]-3-oxo-3-[3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]anilino]methyl]benzoate

C42H47N5O5 — CID 123679477

IUPACmethyl 4-[[4-[2-[2-(methylamino)propanoylamino]-3-oxo-3-[3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]anilino]methyl]benzoate
SMILESCNC(C)C(=O)NC(Cc1ccc(NCc2ccc(C(=O)OC)cc2)cc1)C(=O)N1Cc2ccccc2CC1C(=O)NC1CCCc2ccccc21
InChIInChI=1S/C42H47N5O5/c1-27(43-2)39(48)46-37(23-28-17-21-34(22-18-28)44-25-29-15-19-31(20-16-29)42(51)52-3)41(50)47-26-33-11-5-4-10-32(33)24-38(47)40(49)45-36-14-8-12-30-9-6-7-13-35(30)36/h4-7,9-11,13,15-22,27,36-38,43-44H,8,12,14,23-26H2,1-3H3,(H,45,49)(H,46,48)
InChIKeyPWMJNVGFSDWDJG-UHFFFAOYSA-N
MW701.87 g/mol
LogP4.87
Rot. Bonds12

About methyl 4-[[4-[2-[2-(methylamino)propanoylamino]-3-oxo-3-[3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]anilino]methyl]benzoate

methyl 4-[[4-[2-[2-(methylamino)propanoylamino]-3-oxo-3-[3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]anilino]methyl]benzoate (PubChem CID 123679477) has the molecular formula C42H47N5O5 and a molecular weight of 701.87 g/mol. Its IUPAC name is methyl 4-[[4-[2-[2-(methylamino)propanoylamino]-3-oxo-3-[3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]anilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[2-[2-(methylamino)propanoylamino]-3-oxo-3-[3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]anilino]methyl]benzoate
PubChem CID123679477
Molecular FormulaC42H47N5O5
Molecular Weight701.87 g/mol
Exact Mass701.36
IUPAC Namemethyl 4-[[4-[2-[2-(methylamino)propanoylamino]-3-oxo-3-[3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]anilino]methyl]benzoate
SMILESCNC(C)C(=O)NC(Cc1ccc(NCc2ccc(C(=O)OC)cc2)cc1)C(=O)N1Cc2ccccc2CC1C(=O)NC1CCCc2ccccc21
InChIInChI=1S/C42H47N5O5/c1-27(43-2)39(48)46-37(23-28-17-21-34(22-18-28)44-25-29-15-19-31(20-16-29)42(51)52-3)41(50)47-26-33-11-5-4-10-32(33)24-38(47)40(49)45-36-14-8-12-30-9-6-7-13-35(30)36/h4-7,9-11,13,15-22,27,36-38,43-44H,8,12,14,23-26H2,1-3H3,(H,45,49)(H,46,48)
InChIKeyPWMJNVGFSDWDJG-UHFFFAOYSA-N
XLogP4.87
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.87
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[4-[2-[2-(methylamino)propanoylamino]-3-oxo-3-[3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]anilino]methyl]benzoate with MolForge

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Related Compounds

4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(3S)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]phenoxy]benzoic acid
CID 90069611
methyl 4-[[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]methyl]benzoate
CID 90089550
(3S)-7-[[4-[2-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]acetyl]phenyl]methylamino]-2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 149396719
2-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 158660782
(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]phenyl]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 71159086
methyl (2S)-2-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 126504124
(2R)-1-[(2R)-2-[[(2R)-2-(methylamino)propanoyl]amino]-3-[4-[4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]phenoxy]butoxy]phenyl]propanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 24882829
(2S)-2-[[2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoic acid
CID 126517274
(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[4-[4-[4-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]phenoxy]but-2-enoxy]phenyl]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 91455845
2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-7-ethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 168946205
(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-(3-methylbutan-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 170074446
(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxymethyl]benzoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 90089585

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[2-[2-(methylamino)propanoylamino]-3-oxo-3-[3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]anilino]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[2-[2-(methylamino)propanoylamino]-3-oxo-3-[3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]anilino]methyl]benzoate (CID 123679477) is methyl 4-[[4-[2-[2-(methylamino)propanoylamino]-3-oxo-3-[3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]anilino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[2-[2-(methylamino)propanoylamino]-3-oxo-3-[3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]anilino]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[2-[2-(methylamino)propanoylamino]-3-oxo-3-[3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]anilino]methyl]benzoate is CNC(C)C(=O)NC(Cc1ccc(NCc2ccc(C(=O)OC)cc2)cc1)C(=O)N1Cc2ccccc2CC1C(=O)NC1CCCc2ccccc21.
What is the InChIKey of methyl 4-[[4-[2-[2-(methylamino)propanoylamino]-3-oxo-3-[3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]anilino]methyl]benzoate?
The InChIKey is PWMJNVGFSDWDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N5O5/c1-27(43-2)39(48)46-37(23-28-17-21-34(22-18-28)44-25-29-15-19-31(20-16-29)42(51)52-3)41(50)47-26-33-11-5-4-10-32(33)24-38(47)40(49)45-36-14-8-12-30-9-6-7-13-35(30)36/h4-7,9-11,13,15-22,27,36-38,43-44H,8,12,14,23-26H2,1-3H3,(H,45,49)(H,46,48).
What are the key properties of methyl 4-[[4-[2-[2-(methylamino)propanoylamino]-3-oxo-3-[3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]anilino]methyl]benzoate?
methyl 4-[[4-[2-[2-(methylamino)propanoylamino]-3-oxo-3-[3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]anilino]methyl]benzoate has a molecular weight of 701.87 g/mol, XLogP of 4.87, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[2-[2-(methylamino)propanoylamino]-3-oxo-3-[3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]anilino]methyl]benzoate is sourced from PubChem (CID 123679477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).