ethyl 4-[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]amino]-6-[(3,4-dimethoxyphenyl)methylamino]-5-nitropyridine-3-carboxylate

C30H37N5O6 — CID 68590530

IUPACethyl 4-[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]amino]-6-[(3,4-dimethoxyphenyl)methylamino]-5-nitropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(NCc2ccc(OC)c(OC)c2)c([N+](=O)[O-])c1N[C@@H]1CN(Cc2ccccc2)CC[C@@H]1C
InChIInChI=1S/C30H37N5O6/c1-5-41-30(36)23-17-32-29(31-16-22-11-12-25(39-3)26(15-22)40-4)28(35(37)38)27(23)33-24-19-34(14-13-20(24)2)18-21-9-7-6-8-10-21/h6-12,15,17,20,24H,5,13-14,16,18-19H2,1-4H3,(H2,31,32,33)/t20-,24+/m0/s1
InChIKeyZNVSKCUFUQUJMY-GBXCKJPGSA-N
MW563.66 g/mol
LogP5.12
Rot. Bonds12

About ethyl 4-[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]amino]-6-[(3,4-dimethoxyphenyl)methylamino]-5-nitropyridine-3-carboxylate

ethyl 4-[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]amino]-6-[(3,4-dimethoxyphenyl)methylamino]-5-nitropyridine-3-carboxylate (PubChem CID 68590530) has the molecular formula C30H37N5O6 and a molecular weight of 563.66 g/mol. Its IUPAC name is ethyl 4-[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]amino]-6-[(3,4-dimethoxyphenyl)methylamino]-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]amino]-6-[(3,4-dimethoxyphenyl)methylamino]-5-nitropyridine-3-carboxylate
PubChem CID68590530
Molecular FormulaC30H37N5O6
Molecular Weight563.66 g/mol
Exact Mass563.27
IUPAC Nameethyl 4-[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]amino]-6-[(3,4-dimethoxyphenyl)methylamino]-5-nitropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(NCc2ccc(OC)c(OC)c2)c([N+](=O)[O-])c1N[C@@H]1CN(Cc2ccccc2)CC[C@@H]1C
InChIInChI=1S/C30H37N5O6/c1-5-41-30(36)23-17-32-29(31-16-22-11-12-25(39-3)26(15-22)40-4)28(35(37)38)27(23)33-24-19-34(14-13-20(24)2)18-21-9-7-6-8-10-21/h6-12,15,17,20,24H,5,13-14,16,18-19H2,1-4H3,(H2,31,32,33)/t20-,24+/m0/s1
InChIKeyZNVSKCUFUQUJMY-GBXCKJPGSA-N
XLogP5.12
TPSA128.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 55.12
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'}

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Related Compounds

[7-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-3-[(3,4-dimethoxyphenyl)methyl]imidazo[4,5-b]pyridin-6-yl]methanol
CID 58078646
7-amino-1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-6-[(3,4-dimethoxyphenyl)methylamino]-3H-imidazo[4,5-c]pyridin-2-one
CID 59292048
ethyl 4-[[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-chloro-5-nitropyridine-3-carboxylate
CID 88972415
N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-[(3,4-dimethoxyphenyl)methyl]-5-(2-methoxyethenyl)pyrrolo[2,3-b]pyridin-4-amine;methane
CID 160550746
4-[[[4-[(1S)-1-(1-benzyl-4-methylpiperidin-3-yl)propyl]-5-(methylamino)-3-nitro-2-pyridinyl]amino]methyl]benzene-1,2-diol
CID 143721000
[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid
CID 137369868
ethyl 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-fluoropyridine-3-carboxylate
CID 68963376
2-N-[(3,4-dimethoxyphenyl)methyl]-5-(methylperoxymethyl)-3-nitropyridine-2,4-diamine
CID 143720958
5-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 142291935
methyl N-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamate;hydrochloride
CID 56832345
(3R,4R)-1-benzyl-4-methylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane
CID 158059184
(3S,4S)-4-hydroxy-1-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid
CID 134702196

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]amino]-6-[(3,4-dimethoxyphenyl)methylamino]-5-nitropyridine-3-carboxylate?
The IUPAC name of ethyl 4-[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]amino]-6-[(3,4-dimethoxyphenyl)methylamino]-5-nitropyridine-3-carboxylate (CID 68590530) is ethyl 4-[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]amino]-6-[(3,4-dimethoxyphenyl)methylamino]-5-nitropyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]amino]-6-[(3,4-dimethoxyphenyl)methylamino]-5-nitropyridine-3-carboxylate?
The canonical SMILES for ethyl 4-[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]amino]-6-[(3,4-dimethoxyphenyl)methylamino]-5-nitropyridine-3-carboxylate is CCOC(=O)c1cnc(NCc2ccc(OC)c(OC)c2)c([N+](=O)[O-])c1N[C@@H]1CN(Cc2ccccc2)CC[C@@H]1C.
What is the InChIKey of ethyl 4-[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]amino]-6-[(3,4-dimethoxyphenyl)methylamino]-5-nitropyridine-3-carboxylate?
The InChIKey is ZNVSKCUFUQUJMY-GBXCKJPGSA-N. The full InChI is InChI=1S/C30H37N5O6/c1-5-41-30(36)23-17-32-29(31-16-22-11-12-25(39-3)26(15-22)40-4)28(35(37)38)27(23)33-24-19-34(14-13-20(24)2)18-21-9-7-6-8-10-21/h6-12,15,17,20,24H,5,13-14,16,18-19H2,1-4H3,(H2,31,32,33)/t20-,24+/m0/s1.
What are the key properties of ethyl 4-[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]amino]-6-[(3,4-dimethoxyphenyl)methylamino]-5-nitropyridine-3-carboxylate?
ethyl 4-[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]amino]-6-[(3,4-dimethoxyphenyl)methylamino]-5-nitropyridine-3-carboxylate has a molecular weight of 563.66 g/mol, XLogP of 5.12, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]amino]-6-[(3,4-dimethoxyphenyl)methylamino]-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 68590530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).