pyridin-3-ylmethyl (1R,4R)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

C25H26N6O3 — CID 16663150

IUPACpyridin-3-ylmethyl (1R,4R)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
SMILESNc1ccccc1NC(=O)c1ccc(N2C[C@H]3CC[C@@H]2CN3C(=O)OCc2cccnc2)nc1
InChIInChI=1S/C25H26N6O3/c26-21-5-1-2-6-22(21)29-24(32)18-7-10-23(28-13-18)30-14-20-9-8-19(30)15-31(20)25(33)34-16-17-4-3-11-27-12-17/h1-7,10-13,19-20H,8-9,14-16,26H2,(H,29,32)/t19-,20-/m1/s1
InChIKeyJTVSLLQVFNPZEK-WOJBJXKFSA-N
MW458.52 g/mol
LogP3.30
Rot. Bonds5

About pyridin-3-ylmethyl (1R,4R)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

pyridin-3-ylmethyl (1R,4R)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 16663150) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is pyridin-3-ylmethyl (1R,4R)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namepyridin-3-ylmethyl (1R,4R)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
PubChem CID16663150
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Namepyridin-3-ylmethyl (1R,4R)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
SMILESNc1ccccc1NC(=O)c1ccc(N2C[C@H]3CC[C@@H]2CN3C(=O)OCc2cccnc2)nc1
InChIInChI=1S/C25H26N6O3/c26-21-5-1-2-6-22(21)29-24(32)18-7-10-23(28-13-18)30-14-20-9-8-19(30)15-31(20)25(33)34-16-17-4-3-11-27-12-17/h1-7,10-13,19-20H,8-9,14-16,26H2,(H,29,32)/t19-,20-/m1/s1
InChIKeyJTVSLLQVFNPZEK-WOJBJXKFSA-N
XLogP3.30
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

benzyl (1S,5R)-3-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 16663009
N-(2-aminophenyl)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxamide
CID 16662939
benzyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 24745586
phosphoric acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 67397836
(Z)-but-2-enedioic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 67401386
but-2-enedioic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 67399081
N-(2-aminophenyl)-6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-3-carboxamide
CID 16662758
pyridin-3-ylmethyl (1S,4S)-5-(5-ethoxycarbonylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 67006925
N-(2-aminophenyl)-6-(3,5-dimethylpiperazin-1-yl)pyridine-3-carboxamide
CID 69085241
N-(2-aminophenyl)-3-methyl-4-[[2-(pyridin-3-ylmethoxy)acetyl]amino]benzamide
CID 22668187
(1S,4S)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 69081842
N-(2-aminophenyl)-4-[[formyl(pyridin-3-ylmethoxy)amino]methyl]benzamide;hydrochloride
CID 87384192

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl (1R,4R)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of pyridin-3-ylmethyl (1R,4R)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (CID 16663150) is pyridin-3-ylmethyl (1R,4R)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for pyridin-3-ylmethyl (1R,4R)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for pyridin-3-ylmethyl (1R,4R)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is Nc1ccccc1NC(=O)c1ccc(N2C[C@H]3CC[C@@H]2CN3C(=O)OCc2cccnc2)nc1.
What is the InChIKey of pyridin-3-ylmethyl (1R,4R)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is JTVSLLQVFNPZEK-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H26N6O3/c26-21-5-1-2-6-22(21)29-24(32)18-7-10-23(28-13-18)30-14-20-9-8-19(30)15-31(20)25(33)34-16-17-4-3-11-27-12-17/h1-7,10-13,19-20H,8-9,14-16,26H2,(H,29,32)/t19-,20-/m1/s1.
What are the key properties of pyridin-3-ylmethyl (1R,4R)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
pyridin-3-ylmethyl (1R,4R)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 458.52 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl (1R,4R)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 16663150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).