ethyl 4-[[5-[[2-(dimethylamino)acetyl]-methylamino]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate

C37H51N5O7 — CID 156571983

IUPACethyl 4-[[5-[[2-(dimethylamino)acetyl]-methylamino]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2c3cccc(N(C)C(=O)CN(C)C)c3CCN2C(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C37H51N5O7/c1-8-48-35(46)26-16-18-27(19-17-26)39-33(44)32-29-10-9-11-30(41(7)31(43)23-40(5)6)28(29)20-21-42(32)34(45)25-14-12-24(13-15-25)22-38-36(47)49-37(2,3)4/h9-11,16-19,24-25,32H,8,12-15,20-23H2,1-7H3,(H,38,47)(H,39,44)
InChIKeyMENVEMSJTBBDBG-UHFFFAOYSA-N
MW677.84 g/mol
LogP4.78
Rot. Bonds10

About ethyl 4-[[5-[[2-(dimethylamino)acetyl]-methylamino]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate

ethyl 4-[[5-[[2-(dimethylamino)acetyl]-methylamino]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate (PubChem CID 156571983) has the molecular formula C37H51N5O7 and a molecular weight of 677.84 g/mol. Its IUPAC name is ethyl 4-[[5-[[2-(dimethylamino)acetyl]-methylamino]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-[[2-(dimethylamino)acetyl]-methylamino]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate
PubChem CID156571983
Molecular FormulaC37H51N5O7
Molecular Weight677.84 g/mol
Exact Mass677.38
IUPAC Nameethyl 4-[[5-[[2-(dimethylamino)acetyl]-methylamino]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2c3cccc(N(C)C(=O)CN(C)C)c3CCN2C(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C37H51N5O7/c1-8-48-35(46)26-16-18-27(19-17-26)39-33(44)32-29-10-9-11-30(41(7)31(43)23-40(5)6)28(29)20-21-42(32)34(45)25-14-12-24(13-15-25)22-38-36(47)49-37(2,3)4/h9-11,16-19,24-25,32H,8,12-15,20-23H2,1-7H3,(H,38,47)(H,39,44)
InChIKeyMENVEMSJTBBDBG-UHFFFAOYSA-N
XLogP4.78
TPSA137.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.84
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[5-[[2-(dimethylamino)acetyl]-methylamino]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[[2-(dimethylamino)acetyl]-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 156571970
tert-butyl 2-[(4-ethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110426719
tert-butyl N-[[4-(7-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate
CID 142446374
4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(2-methoxyacetyl)-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 156572056
ethyl 4-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
CID 109149492
ethyl 4-(cyclopropylmethylamino)benzoate
CID 43654962
ethyl 4-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate
CID 6471772
4-[[2-(7-carbamimidoyl-7-azaspiro[3.5]nonane-2-carbonyl)-5-[ethyl(3-methylhexyl)amino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 123898453
tert-butyl 4-[[(1S)-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate
CID 140807007
tert-butyl 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate
CID 118796711
tert-butyl (2R)-2-[[4-(cyclopropanecarbonylamino)benzoyl]oxymethyl]pyrrolidine-1-carboxylate
CID 52513628
ethyl 4-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate
CID 19630791

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[[2-(dimethylamino)acetyl]-methylamino]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-[[2-(dimethylamino)acetyl]-methylamino]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate (CID 156571983) is ethyl 4-[[5-[[2-(dimethylamino)acetyl]-methylamino]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-[[2-(dimethylamino)acetyl]-methylamino]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-[[2-(dimethylamino)acetyl]-methylamino]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2c3cccc(N(C)C(=O)CN(C)C)c3CCN2C(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of ethyl 4-[[5-[[2-(dimethylamino)acetyl]-methylamino]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?
The InChIKey is MENVEMSJTBBDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N5O7/c1-8-48-35(46)26-16-18-27(19-17-26)39-33(44)32-29-10-9-11-30(41(7)31(43)23-40(5)6)28(29)20-21-42(32)34(45)25-14-12-24(13-15-25)22-38-36(47)49-37(2,3)4/h9-11,16-19,24-25,32H,8,12-15,20-23H2,1-7H3,(H,38,47)(H,39,44).
What are the key properties of ethyl 4-[[5-[[2-(dimethylamino)acetyl]-methylamino]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?
ethyl 4-[[5-[[2-(dimethylamino)acetyl]-methylamino]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate has a molecular weight of 677.84 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[[2-(dimethylamino)acetyl]-methylamino]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate is sourced from PubChem (CID 156571983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).