methyl 6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylate

C38H39ClN4O6 — CID 171066249

IUPACmethyl 6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylate
SMILESCOC(=O)c1ccc2c3cnccc3c(=O)n(CCCNC(=O)CCN(Cc3ccc(-c4ccccc4)c(Cl)c3)C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C38H39ClN4O6/c1-38(2,3)49-37(47)42(24-25-11-13-28(32(39)21-25)26-9-6-5-7-10-26)20-16-34(44)41-17-8-19-43-33-22-27(36(46)48-4)12-14-29(33)31-23-40-18-15-30(31)35(43)45/h5-7,9-15,18,21-23H,8,16-17,19-20,24H2,1-4H3,(H,41,44)
InChIKeySESIMOBXADLOEI-UHFFFAOYSA-N
MW683.21 g/mol
LogP6.99
Rot. Bonds11

About methyl 6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylate

methyl 6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylate (PubChem CID 171066249) has the molecular formula C38H39ClN4O6 and a molecular weight of 683.21 g/mol. Its IUPAC name is methyl 6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylate
PubChem CID171066249
Molecular FormulaC38H39ClN4O6
Molecular Weight683.21 g/mol
Exact Mass682.26
IUPAC Namemethyl 6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylate
SMILESCOC(=O)c1ccc2c3cnccc3c(=O)n(CCCNC(=O)CCN(Cc3ccc(-c4ccccc4)c(Cl)c3)C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C38H39ClN4O6/c1-38(2,3)49-37(47)42(24-25-11-13-28(32(39)21-25)26-9-6-5-7-10-26)20-16-34(44)41-17-8-19-43-33-22-27(36(46)48-4)12-14-29(33)31-23-40-18-15-30(31)35(43)45/h5-7,9-15,18,21-23H,8,16-17,19-20,24H2,1-4H3,(H,41,44)
InChIKeySESIMOBXADLOEI-UHFFFAOYSA-N
XLogP6.99
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.21
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze methyl 6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylate with MolForge

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Related Compounds

6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 171066356
6-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 171066026
methyl 5-[2-[3-[2-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylate
CID 171066315
tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-[3-[[6-(dimethylcarbamoyl)-1-iodophosphanylindazol-4-yl]amino]propylamino]-3-oxopropyl]carbamate
CID 171067756
3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 171066402
tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-[3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]propylamino]-3-oxopropyl]carbamate
CID 171067513
tert-butyl N-[[3-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[4-[2-[(8-methylbenzo[c][2,6]naphthyridin-5-yl)amino]ethylamino]butyl]carbamate;formamide
CID 171066357
tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-(3,3-diethoxypropyl)carbamate
CID 171066618
methyl 5-[2-[3-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-1,2,4-triazol-5-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylate
CID 171066223
tert-butyl N-[3-(5,11-dioxoindeno[1,2-c][2,6]naphthyridin-6-yl)propyl]carbamate
CID 155070258
5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[4-(phenylmethoxycarbonylamino)butyl]amino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 171066534
methyl 3-[6-[2-(4-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 4091982

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylate?
The IUPAC name of methyl 6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylate (CID 171066249) is methyl 6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylate.
What is the SMILES notation for methyl 6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylate?
The canonical SMILES for methyl 6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylate is COC(=O)c1ccc2c3cnccc3c(=O)n(CCCNC(=O)CCN(Cc3ccc(-c4ccccc4)c(Cl)c3)C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of methyl 6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylate?
The InChIKey is SESIMOBXADLOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39ClN4O6/c1-38(2,3)49-37(47)42(24-25-11-13-28(32(39)21-25)26-9-6-5-7-10-26)20-16-34(44)41-17-8-19-43-33-22-27(36(46)48-4)12-14-29(33)31-23-40-18-15-30(31)35(43)45/h5-7,9-15,18,21-23H,8,16-17,19-20,24H2,1-4H3,(H,41,44).
What are the key properties of methyl 6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylate?
methyl 6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylate has a molecular weight of 683.21 g/mol, XLogP of 6.99, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylate is sourced from PubChem (CID 171066249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).