ethyl (3S)-3-cyclopropyl-3-[2-[[1-(2-methoxy-5-nitro-4-pyridinyl)piperidin-4-yl]methoxy]-4-pyridinyl]propanoate

C25H32N4O6 — CID 142441503

IUPACethyl (3S)-3-cyclopropyl-3-[2-[[1-(2-methoxy-5-nitro-4-pyridinyl)piperidin-4-yl]methoxy]-4-pyridinyl]propanoate
SMILESCCOC(=O)C[C@H](c1ccnc(OCC2CCN(c3cc(OC)ncc3[N+](=O)[O-])CC2)c1)C1CC1
InChIInChI=1S/C25H32N4O6/c1-3-34-25(30)13-20(18-4-5-18)19-6-9-26-24(12-19)35-16-17-7-10-28(11-8-17)21-14-23(33-2)27-15-22(21)29(31)32/h6,9,12,14-15,17-18,20H,3-5,7-8,10-11,13,16H2,1-2H3/t20-/m0/s1
InChIKeyVVMHGSMSZTWFHO-FQEVSTJZSA-N
MW484.55 g/mol
LogP4.14
Rot. Bonds11

About ethyl (3S)-3-cyclopropyl-3-[2-[[1-(2-methoxy-5-nitro-4-pyridinyl)piperidin-4-yl]methoxy]-4-pyridinyl]propanoate

ethyl (3S)-3-cyclopropyl-3-[2-[[1-(2-methoxy-5-nitro-4-pyridinyl)piperidin-4-yl]methoxy]-4-pyridinyl]propanoate (PubChem CID 142441503) has the molecular formula C25H32N4O6 and a molecular weight of 484.55 g/mol. Its IUPAC name is ethyl (3S)-3-cyclopropyl-3-[2-[[1-(2-methoxy-5-nitro-4-pyridinyl)piperidin-4-yl]methoxy]-4-pyridinyl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-cyclopropyl-3-[2-[[1-(2-methoxy-5-nitro-4-pyridinyl)piperidin-4-yl]methoxy]-4-pyridinyl]propanoate
PubChem CID142441503
Molecular FormulaC25H32N4O6
Molecular Weight484.55 g/mol
Exact Mass484.23
IUPAC Nameethyl (3S)-3-cyclopropyl-3-[2-[[1-(2-methoxy-5-nitro-4-pyridinyl)piperidin-4-yl]methoxy]-4-pyridinyl]propanoate
SMILESCCOC(=O)C[C@H](c1ccnc(OCC2CCN(c3cc(OC)ncc3[N+](=O)[O-])CC2)c1)C1CC1
InChIInChI=1S/C25H32N4O6/c1-3-34-25(30)13-20(18-4-5-18)19-6-9-26-24(12-19)35-16-17-7-10-28(11-8-17)21-14-23(33-2)27-15-22(21)29(31)32/h6,9,12,14-15,17-18,20H,3-5,7-8,10-11,13,16H2,1-2H3/t20-/m0/s1
InChIKeyVVMHGSMSZTWFHO-FQEVSTJZSA-N
XLogP4.14
TPSA116.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (3S)-3-cyclopropyl-3-[2-[[1-(2-methoxy-5-nitro-4-pyridinyl)piperidin-4-yl]methoxy]-4-pyridinyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-cyclopropyl-3-[2-[[1-[2-methoxy-5-(2,2,3,3,3-pentafluoropropylamino)-4-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate
CID 174989546
ethyl 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[(2-methoxy-4-pyridinyl)-(2-methylpropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate
CID 121294656
tert-butyl 4-[[4-(1-cyclopropyl-3-ethoxy-3-oxopropyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 121294504
ethyl 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[methyl(2,2,3,3,3-pentafluoropropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate
CID 121294599
ethyl 3-[2-[[1-[2-[cyclobutylmethyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoate
CID 121294366
3-cyclopropyl-3-[2-[[1-[5-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-2-methoxy-4-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 121294791
3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxycarbonyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 176905054
ethyl 3-cyclopropyl-3-(2-methyl-4-pyridinyl)propanoate
CID 176905020
3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxymethyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 146337292
methyl 3-cyclopropyl-3-[2-[[4-(2-ethoxy-5-fluoro-4-pyridinyl)cyclohexyl]methoxy]-4-pyridinyl]propanoate
CID 146316697
(3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethylpyrimidin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 121294265
3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethylpyrimidin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 121294417

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-cyclopropyl-3-[2-[[1-(2-methoxy-5-nitro-4-pyridinyl)piperidin-4-yl]methoxy]-4-pyridinyl]propanoate?
The IUPAC name of ethyl (3S)-3-cyclopropyl-3-[2-[[1-(2-methoxy-5-nitro-4-pyridinyl)piperidin-4-yl]methoxy]-4-pyridinyl]propanoate (CID 142441503) is ethyl (3S)-3-cyclopropyl-3-[2-[[1-(2-methoxy-5-nitro-4-pyridinyl)piperidin-4-yl]methoxy]-4-pyridinyl]propanoate.
What is the SMILES notation for ethyl (3S)-3-cyclopropyl-3-[2-[[1-(2-methoxy-5-nitro-4-pyridinyl)piperidin-4-yl]methoxy]-4-pyridinyl]propanoate?
The canonical SMILES for ethyl (3S)-3-cyclopropyl-3-[2-[[1-(2-methoxy-5-nitro-4-pyridinyl)piperidin-4-yl]methoxy]-4-pyridinyl]propanoate is CCOC(=O)C[C@H](c1ccnc(OCC2CCN(c3cc(OC)ncc3[N+](=O)[O-])CC2)c1)C1CC1.
What is the InChIKey of ethyl (3S)-3-cyclopropyl-3-[2-[[1-(2-methoxy-5-nitro-4-pyridinyl)piperidin-4-yl]methoxy]-4-pyridinyl]propanoate?
The InChIKey is VVMHGSMSZTWFHO-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H32N4O6/c1-3-34-25(30)13-20(18-4-5-18)19-6-9-26-24(12-19)35-16-17-7-10-28(11-8-17)21-14-23(33-2)27-15-22(21)29(31)32/h6,9,12,14-15,17-18,20H,3-5,7-8,10-11,13,16H2,1-2H3/t20-/m0/s1.
What are the key properties of ethyl (3S)-3-cyclopropyl-3-[2-[[1-(2-methoxy-5-nitro-4-pyridinyl)piperidin-4-yl]methoxy]-4-pyridinyl]propanoate?
ethyl (3S)-3-cyclopropyl-3-[2-[[1-(2-methoxy-5-nitro-4-pyridinyl)piperidin-4-yl]methoxy]-4-pyridinyl]propanoate has a molecular weight of 484.55 g/mol, XLogP of 4.14, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-cyclopropyl-3-[2-[[1-(2-methoxy-5-nitro-4-pyridinyl)piperidin-4-yl]methoxy]-4-pyridinyl]propanoate is sourced from PubChem (CID 142441503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).