methyl 6-[[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]-3-(4-nitrophenyl)propyl]amino]methyl]pyridine-2-carboxylate

C25H27N5O6 — CID 58567077

IUPACmethyl 6-[[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]-3-(4-nitrophenyl)propyl]amino]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CNCC(Cc2ccc([N+](=O)[O-])cc2)NCc2cccc(C(=O)OC)n2)n1
InChIInChI=1S/C25H27N5O6/c1-35-24(31)22-7-3-5-18(28-22)14-26-15-20(13-17-9-11-21(12-10-17)30(33)34)27-16-19-6-4-8-23(29-19)25(32)36-2/h3-12,20,26-27H,13-16H2,1-2H3
InChIKeyYDWWWVMVDZPVEI-UHFFFAOYSA-N
MW493.52 g/mol
LogP2.45
Rot. Bonds12

About methyl 6-[[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]-3-(4-nitrophenyl)propyl]amino]methyl]pyridine-2-carboxylate

methyl 6-[[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]-3-(4-nitrophenyl)propyl]amino]methyl]pyridine-2-carboxylate (PubChem CID 58567077) has the molecular formula C25H27N5O6 and a molecular weight of 493.52 g/mol. Its IUPAC name is methyl 6-[[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]-3-(4-nitrophenyl)propyl]amino]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]-3-(4-nitrophenyl)propyl]amino]methyl]pyridine-2-carboxylate
PubChem CID58567077
Molecular FormulaC25H27N5O6
Molecular Weight493.52 g/mol
Exact Mass493.20
IUPAC Namemethyl 6-[[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]-3-(4-nitrophenyl)propyl]amino]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CNCC(Cc2ccc([N+](=O)[O-])cc2)NCc2cccc(C(=O)OC)n2)n1
InChIInChI=1S/C25H27N5O6/c1-35-24(31)22-7-3-5-18(28-22)14-26-15-20(13-17-9-11-21(12-10-17)30(33)34)27-16-19-6-4-8-23(29-19)25(32)36-2/h3-12,20,26-27H,13-16H2,1-2H3
InChIKeyYDWWWVMVDZPVEI-UHFFFAOYSA-N
XLogP2.45
TPSA145.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 6-[[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]-3-(4-nitrophenyl)propyl]amino]methyl]pyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-[[[2-[(6-carboxy-2-pyridinyl)methylamino]-3-(4-nitrophenyl)propyl]amino]methyl]pyridine-2-carboxylic acid
CID 53353725
6-[[2-[(6-carboxy-2-pyridinyl)methyl-[(4-nitrophenyl)methyl]amino]ethyl-[(4-nitrophenyl)methyl]amino]methyl]pyridine-2-carboxylic acid;methyl 3-formylbenzoate;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[(4-nitrophenyl)methyl]amino]ethyl-[(4-nitrophenyl)methyl]amino]methyl]pyridine-2-carboxylate;3-(4-nitrophenyl)propane-1,2-diamine
CID 158160222
methyl 6-[[2-[(6-methyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate
CID 170119871
6-(aminomethyl)-N-[(2S)-1-[(4-nitrobenzoyl)amino]-3-phenylpropan-2-yl]pyridine-2-carboxamide
CID 10741443
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
methyl 6-(2-hydroxyethyl)pyridine-2-carboxylate
CID 55267203
cadmium(2+);6-[[2-[(6-carboxylato-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;dihydrate
CID 139151242
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
(2R)-2-methoxy-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 124603860
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
(2R)-2-(ethylamino)-3-(4-nitrophenyl)propan-1-ol;propane
CID 160747845
methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate
CID 129386294

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]-3-(4-nitrophenyl)propyl]amino]methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]-3-(4-nitrophenyl)propyl]amino]methyl]pyridine-2-carboxylate (CID 58567077) is methyl 6-[[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]-3-(4-nitrophenyl)propyl]amino]methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]-3-(4-nitrophenyl)propyl]amino]methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]-3-(4-nitrophenyl)propyl]amino]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(CNCC(Cc2ccc([N+](=O)[O-])cc2)NCc2cccc(C(=O)OC)n2)n1.
What is the InChIKey of methyl 6-[[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]-3-(4-nitrophenyl)propyl]amino]methyl]pyridine-2-carboxylate?
The InChIKey is YDWWWVMVDZPVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O6/c1-35-24(31)22-7-3-5-18(28-22)14-26-15-20(13-17-9-11-21(12-10-17)30(33)34)27-16-19-6-4-8-23(29-19)25(32)36-2/h3-12,20,26-27H,13-16H2,1-2H3.
What are the key properties of methyl 6-[[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]-3-(4-nitrophenyl)propyl]amino]methyl]pyridine-2-carboxylate?
methyl 6-[[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]-3-(4-nitrophenyl)propyl]amino]methyl]pyridine-2-carboxylate has a molecular weight of 493.52 g/mol, XLogP of 2.45, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]-3-(4-nitrophenyl)propyl]amino]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 58567077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).