diethyl 2-(6-amino-5-nitro-2-pyridinyl)propanedioate;diethyl 2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]propanedioate;methane;4-phenylmethoxybenzaldehyde;2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]acetic acid

C76H81N9O16 — CID 162103244

IUPACdiethyl 2-(6-amino-5-nitro-2-pyridinyl)propanedioate;diethyl 2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]propanedioate;methane;4-phenylmethoxybenzaldehyde;2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]acetic acid
SMILESC.C.C.CCOC(=O)C(C(=O)OCC)c1ccc([N+](=O)[O-])c(N)n1.CCOC(=O)C(C(=O)OCC)c1ccc2[nH]c(-c3ccc(OCc4ccccc4)cc3)nc2n1.O=C(O)Cc1ccc2[nH]c(-c3ccc(OCc4ccccc4)cc3)nc2n1.O=Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H25N3O5.C21H17N3O3.C14H12O2.C12H15N3O6.3CH4/c1-3-32-25(30)22(26(31)33-4-2)20-14-15-21-24(27-20)29-23(28-21)18-10-12-19(13-11-18)34-16-17-8-6-5-7-9-17;25-19(26)12-16-8-11-18-21(22-16)24-20(23-18)15-6-9-17(10-7-15)27-13-14-4-2-1-3-5-14;15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13;1-3-20-11(16)9(12(17)21-4-2)7-5-6-8(15(18)19)10(13)14-7;;;/h5-15,22H,3-4,16H2,1-2H3,(H,27,28,29);1-11H,12-13H2,(H,25,26)(H,22,23,24);1-10H,11H2;5-6,9H,3-4H2,1-2H3,(H2,13,14);3*1H4
InChIKeyZFDXQRPJBQUFBE-UHFFFAOYSA-N
MW1376.53 g/mol
LogP14.01
Rot. Bonds25

About diethyl 2-(6-amino-5-nitro-2-pyridinyl)propanedioate;diethyl 2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]propanedioate;methane;4-phenylmethoxybenzaldehyde;2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]acetic acid

diethyl 2-(6-amino-5-nitro-2-pyridinyl)propanedioate;diethyl 2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]propanedioate;methane;4-phenylmethoxybenzaldehyde;2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]acetic acid (PubChem CID 162103244) has the molecular formula C76H81N9O16 and a molecular weight of 1376.53 g/mol. Its IUPAC name is diethyl 2-(6-amino-5-nitro-2-pyridinyl)propanedioate;diethyl 2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]propanedioate;methane;4-phenylmethoxybenzaldehyde;2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]acetic acid.

Molecular Properties

Compound Namediethyl 2-(6-amino-5-nitro-2-pyridinyl)propanedioate;diethyl 2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]propanedioate;methane;4-phenylmethoxybenzaldehyde;2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]acetic acid
PubChem CID162103244
Molecular FormulaC76H81N9O16
Molecular Weight1376.53 g/mol
Exact Mass1375.58
IUPAC Namediethyl 2-(6-amino-5-nitro-2-pyridinyl)propanedioate;diethyl 2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]propanedioate;methane;4-phenylmethoxybenzaldehyde;2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]acetic acid
SMILESC.C.C.CCOC(=O)C(C(=O)OCC)c1ccc([N+](=O)[O-])c(N)n1.CCOC(=O)C(C(=O)OCC)c1ccc2[nH]c(-c3ccc(OCc4ccccc4)cc3)nc2n1.O=C(O)Cc1ccc2[nH]c(-c3ccc(OCc4ccccc4)cc3)nc2n1.O=Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H25N3O5.C21H17N3O3.C14H12O2.C12H15N3O6.3CH4/c1-3-32-25(30)22(26(31)33-4-2)20-14-15-21-24(27-20)29-23(28-21)18-10-12-19(13-11-18)34-16-17-8-6-5-7-9-17;25-19(26)12-16-8-11-18-21(22-16)24-20(23-18)15-6-9-17(10-7-15)27-13-14-4-2-1-3-5-14;15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13;1-3-20-11(16)9(12(17)21-4-2)7-5-6-8(15(18)19)10(13)14-7;;;/h5-15,22H,3-4,16H2,1-2H3,(H,27,28,29);1-11H,12-13H2,(H,25,26)(H,22,23,24);1-10H,11H2;5-6,9H,3-4H2,1-2H3,(H2,13,14);3*1H4
InChIKeyZFDXQRPJBQUFBE-UHFFFAOYSA-N
XLogP14.01
TPSA352.45 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001376.53
LogP ≤ 514.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(6-amino-5-nitro-2-pyridinyl)propanedioate;diethyl 2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]propanedioate;methane;4-phenylmethoxybenzaldehyde;2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]acetic acid?
The IUPAC name of diethyl 2-(6-amino-5-nitro-2-pyridinyl)propanedioate;diethyl 2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]propanedioate;methane;4-phenylmethoxybenzaldehyde;2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]acetic acid (CID 162103244) is diethyl 2-(6-amino-5-nitro-2-pyridinyl)propanedioate;diethyl 2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]propanedioate;methane;4-phenylmethoxybenzaldehyde;2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]acetic acid.
What is the SMILES notation for diethyl 2-(6-amino-5-nitro-2-pyridinyl)propanedioate;diethyl 2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]propanedioate;methane;4-phenylmethoxybenzaldehyde;2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]acetic acid?
The canonical SMILES for diethyl 2-(6-amino-5-nitro-2-pyridinyl)propanedioate;diethyl 2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]propanedioate;methane;4-phenylmethoxybenzaldehyde;2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]acetic acid is C.C.C.CCOC(=O)C(C(=O)OCC)c1ccc([N+](=O)[O-])c(N)n1.CCOC(=O)C(C(=O)OCC)c1ccc2[nH]c(-c3ccc(OCc4ccccc4)cc3)nc2n1.O=C(O)Cc1ccc2[nH]c(-c3ccc(OCc4ccccc4)cc3)nc2n1.O=Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of diethyl 2-(6-amino-5-nitro-2-pyridinyl)propanedioate;diethyl 2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]propanedioate;methane;4-phenylmethoxybenzaldehyde;2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]acetic acid?
The InChIKey is ZFDXQRPJBQUFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5.C21H17N3O3.C14H12O2.C12H15N3O6.3CH4/c1-3-32-25(30)22(26(31)33-4-2)20-14-15-21-24(27-20)29-23(28-21)18-10-12-19(13-11-18)34-16-17-8-6-5-7-9-17;25-19(26)12-16-8-11-18-21(22-16)24-20(23-18)15-6-9-17(10-7-15)27-13-14-4-2-1-3-5-14;15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13;1-3-20-11(16)9(12(17)21-4-2)7-5-6-8(15(18)19)10(13)14-7;;;/h5-15,22H,3-4,16H2,1-2H3,(H,27,28,29);1-11H,12-13H2,(H,25,26)(H,22,23,24);1-10H,11H2;5-6,9H,3-4H2,1-2H3,(H2,13,14);3*1H4.
What are the key properties of diethyl 2-(6-amino-5-nitro-2-pyridinyl)propanedioate;diethyl 2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]propanedioate;methane;4-phenylmethoxybenzaldehyde;2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]acetic acid?
diethyl 2-(6-amino-5-nitro-2-pyridinyl)propanedioate;diethyl 2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]propanedioate;methane;4-phenylmethoxybenzaldehyde;2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]acetic acid has a molecular weight of 1376.53 g/mol, XLogP of 14.01, 25 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(6-amino-5-nitro-2-pyridinyl)propanedioate;diethyl 2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]propanedioate;methane;4-phenylmethoxybenzaldehyde;2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]acetic acid is sourced from PubChem (CID 162103244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).