ethyl 4-[[(1S,3R)-5-methoxy-2-adamantyl]amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxylate

C27H33N3O5 — CID 58146363

IUPACethyl 4-[[(1S,3R)-5-methoxy-2-adamantyl]amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(CCc2ccccc2)c([N+](=O)[O-])c1NC1[C@@H]2CC3C[C@H]1CC(OC)(C3)C2
InChIInChI=1S/C27H33N3O5/c1-3-35-26(31)21-16-28-22(10-9-17-7-5-4-6-8-17)25(30(32)33)24(21)29-23-19-11-18-12-20(23)15-27(13-18,14-19)34-2/h4-8,16,18-20,23H,3,9-15H2,1-2H3,(H,28,29)/t18?,19-,20+,23?,27?
InChIKeyAVPRJZQAYSZLPX-NIWPHFMXSA-N
MW479.58 g/mol
LogP4.96
Rot. Bonds9

About ethyl 4-[[(1S,3R)-5-methoxy-2-adamantyl]amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxylate

ethyl 4-[[(1S,3R)-5-methoxy-2-adamantyl]amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxylate (PubChem CID 58146363) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is ethyl 4-[[(1S,3R)-5-methoxy-2-adamantyl]amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(1S,3R)-5-methoxy-2-adamantyl]amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxylate
PubChem CID58146363
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Nameethyl 4-[[(1S,3R)-5-methoxy-2-adamantyl]amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(CCc2ccccc2)c([N+](=O)[O-])c1NC1[C@@H]2CC3C[C@H]1CC(OC)(C3)C2
InChIInChI=1S/C27H33N3O5/c1-3-35-26(31)21-16-28-22(10-9-17-7-5-4-6-8-17)25(30(32)33)24(21)29-23-19-11-18-12-20(23)15-27(13-18,14-19)34-2/h4-8,16,18-20,23H,3,9-15H2,1-2H3,(H,28,29)/t18?,19-,20+,23?,27?
InChIKeyAVPRJZQAYSZLPX-NIWPHFMXSA-N
XLogP4.96
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[[(1S,3R)-5-methoxy-2-adamantyl]amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 6-(benzylamino)-4-[(5-fluoro-2-adamantyl)amino]-5-nitropyridine-3-carboxylate
CID 57928640
4-[(5-Fluoro-2-adamantyl)amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxylic acid
CID 58146838
ethyl 4-[(5-fluoro-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboxylate
CID 58146847
Ethyl 6-(4-cyano-2-fluorophenyl)-5-nitro-4-(propan-2-ylamino)pyridine-3-carboxylate
CID 166070042
propan-2-yl 6-(benzylamino)-4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-5-nitropyridine-3-carboxylate
CID 57928175
Ethyl 6-chloro-4-[(5-hydroxy-2-adamantyl)amino]-5-nitropyridine-3-carboxylate
CID 57928183
Ethyl 4-(2-adamantylamino)-6-amino-5-nitropyridine-3-carboxylate
CID 57928195
Ethyl 4-(2-adamantylamino)-6-chloro-5-nitropyridine-3-carboxylate
CID 57928387
Ethyl 6-(benzylamino)-4-[[5-(hydroxymethyl)-2-adamantyl]amino]-5-nitropyridine-3-carboxylate
CID 57928411
Ethyl 6-chloro-4-[[5-(hydroxymethyl)-2-adamantyl]amino]-5-nitropyridine-3-carboxylate
CID 57928415
ethyl 6-(benzylamino)-4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-5-nitropyridine-3-carboxylate
CID 57928470
ethyl 6-chloro-4-[[(1R,3S)-5-methoxy-2-adamantyl]amino]-5-nitropyridine-3-carboxylate
CID 57928481

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1S,3R)-5-methoxy-2-adamantyl]amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 4-[[(1S,3R)-5-methoxy-2-adamantyl]amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxylate (CID 58146363) is ethyl 4-[[(1S,3R)-5-methoxy-2-adamantyl]amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-[[(1S,3R)-5-methoxy-2-adamantyl]amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-[[(1S,3R)-5-methoxy-2-adamantyl]amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxylate is CCOC(=O)c1cnc(CCc2ccccc2)c([N+](=O)[O-])c1NC1[C@@H]2CC3C[C@H]1CC(OC)(C3)C2.
What is the InChIKey of ethyl 4-[[(1S,3R)-5-methoxy-2-adamantyl]amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxylate?
The InChIKey is AVPRJZQAYSZLPX-NIWPHFMXSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-3-35-26(31)21-16-28-22(10-9-17-7-5-4-6-8-17)25(30(32)33)24(21)29-23-19-11-18-12-20(23)15-27(13-18,14-19)34-2/h4-8,16,18-20,23H,3,9-15H2,1-2H3,(H,28,29)/t18?,19-,20+,23?,27?.
What are the key properties of ethyl 4-[[(1S,3R)-5-methoxy-2-adamantyl]amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxylate?
ethyl 4-[[(1S,3R)-5-methoxy-2-adamantyl]amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxylate has a molecular weight of 479.58 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1S,3R)-5-methoxy-2-adamantyl]amino]-5-nitro-6-(2-phenylethyl)pyridine-3-carboxylate is sourced from PubChem (CID 58146363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).