(1R,4R)-5-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

C19H22N4O2 — CID 166294994

IUPAC(1R,4R)-5-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESCOc1ccc(N2C[C@H]3C[C@@H]2CN3C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C19H22N4O2/c1-25-18-6-4-15(5-7-18)22-12-17-9-16(22)13-23(17)19(24)21-11-14-3-2-8-20-10-14/h2-8,10,16-17H,9,11-13H2,1H3,(H,21,24)/t16-,17-/m1/s1
InChIKeyAKHMBDGQIOGZMI-IAGOWNOFSA-N
MW338.41 g/mol
LogP2.26
Rot. Bonds4

About (1R,4R)-5-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

(1R,4R)-5-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 166294994) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is (1R,4R)-5-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,4R)-5-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID166294994
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name(1R,4R)-5-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESCOc1ccc(N2C[C@H]3C[C@@H]2CN3C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C19H22N4O2/c1-25-18-6-4-15(5-7-18)22-12-17-9-16(22)13-23(17)19(24)21-11-14-3-2-8-20-10-14/h2-8,10,16-17H,9,11-13H2,1H3,(H,21,24)/t16-,17-/m1/s1
InChIKeyAKHMBDGQIOGZMI-IAGOWNOFSA-N
XLogP2.26
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 175870392
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 46162299
5-methoxy-N-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155840705
1-(4-methoxyphenyl)-5-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
CID 42818182
3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(pyridin-3-ylmethyl)propanamide
CID 108963536
3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 4282121
3-hydroxy-4-propan-2-yloxy-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
CID 156608806
(6R,7S,8aS)-2-acetyl-6-(4-methoxyphenyl)-4-oxo-N-(pyridin-3-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 154818539
(1S,5S)-8-propan-2-yl-N-(pyridin-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 98255743
2-[(2R,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 100736548
(4aR,5S)-9-methoxy-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119594
(1S,2R,5R)-2-phenyl-N-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 166294995

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-5-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,4R)-5-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (CID 166294994) is (1R,4R)-5-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,4R)-5-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,4R)-5-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is COc1ccc(N2C[C@H]3C[C@@H]2CN3C(=O)NCc2cccnc2)cc1.
What is the InChIKey of (1R,4R)-5-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is AKHMBDGQIOGZMI-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-25-18-6-4-15(5-7-18)22-12-17-9-16(22)13-23(17)19(24)21-11-14-3-2-8-20-10-14/h2-8,10,16-17H,9,11-13H2,1H3,(H,21,24)/t16-,17-/m1/s1.
What are the key properties of (1R,4R)-5-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
(1R,4R)-5-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 338.41 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-5-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 166294994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).