(3-ethoxy-6-methyl-2-pyridinyl)-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C23H25N5O2 — CID 90412076

IUPAC(3-ethoxy-6-methyl-2-pyridinyl)-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCCOc1ccc(C)nc1C(=O)N1C2CCC1C(Nc1cnc3ccccc3n1)C2
InChIInChI=1S/C23H25N5O2/c1-3-30-20-11-8-14(2)25-22(20)23(29)28-15-9-10-19(28)18(12-15)27-21-13-24-16-6-4-5-7-17(16)26-21/h4-8,11,13,15,18-19H,3,9-10,12H2,1-2H3,(H,26,27)
InChIKeyLNLXUBFJNUWYQB-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.59
Rot. Bonds5

About (3-ethoxy-6-methyl-2-pyridinyl)-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone

(3-ethoxy-6-methyl-2-pyridinyl)-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90412076) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is (3-ethoxy-6-methyl-2-pyridinyl)-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name(3-ethoxy-6-methyl-2-pyridinyl)-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90412076
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name(3-ethoxy-6-methyl-2-pyridinyl)-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCCOc1ccc(C)nc1C(=O)N1C2CCC1C(Nc1cnc3ccccc3n1)C2
InChIInChI=1S/C23H25N5O2/c1-3-30-20-11-8-14(2)25-22(20)23(29)28-15-9-10-19(28)18(12-15)27-21-13-24-16-6-4-5-7-17(16)26-21/h4-8,11,13,15,18-19H,3,9-10,12H2,1-2H3,(H,26,27)
InChIKeyLNLXUBFJNUWYQB-UHFFFAOYSA-N
XLogP3.59
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R,4S,6R)-4-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-propoxy-2-pyridinyl)methanone
CID 46218796
N-[1-Methyl-2-(2-pyridinyl)ethyl]-3-[4-(2-pyridinylamino)phenoxy]-2-pyrazinecarboxamide
CID 59374192
N-[(2S)-1-methoxypropan-2-yl]-3-[4-(pyridin-2-ylamino)phenoxy]pyrazine-2-carboxamide
CID 59374193
(2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-(quinoxalin-2-ylamino)piperidin-1-yl]methanone
CID 86271408
(2-ethoxyphenyl)-[(2R,3R)-2-methyl-3-(quinoxalin-2-ylamino)piperidin-1-yl]methanone
CID 86271675
[2-[(4,6-Dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone
CID 90412275
[2-[(5-Bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone
CID 90412457
(3-Ethoxy-6-methylpyridin-2-yl)-[2-[[5-(trifluoromethyl)pyridin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90443658
(3-Ethoxy-6-methylpyridin-2-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90445464
3-Ethoxy-N-[(1S,2S)-2-{[5-(trifluoromethyl)pyrazin-2-yl]amino}cyclopentyl]pyridine-2-carboxamide
CID 118308079
3-Ethoxy-6-methyl-N-[(1S,2S)-2-{[5-(trifluoromethyl)pyrazin-2-yl]amino}cyclopentyl]pyridine-2-carboxamide
CID 118308273
(6-methyl-3-phenylmethoxypyridin-2-yl)-[(6S)-6-[[[5-(trifluoromethyl)pyridin-2-yl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone
CID 71602414

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-6-methyl-2-pyridinyl)-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of (3-ethoxy-6-methyl-2-pyridinyl)-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90412076) is (3-ethoxy-6-methyl-2-pyridinyl)-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for (3-ethoxy-6-methyl-2-pyridinyl)-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for (3-ethoxy-6-methyl-2-pyridinyl)-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone is CCOc1ccc(C)nc1C(=O)N1C2CCC1C(Nc1cnc3ccccc3n1)C2.
What is the InChIKey of (3-ethoxy-6-methyl-2-pyridinyl)-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is LNLXUBFJNUWYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-3-30-20-11-8-14(2)25-22(20)23(29)28-15-9-10-19(28)18(12-15)27-21-13-24-16-6-4-5-7-17(16)26-21/h4-8,11,13,15,18-19H,3,9-10,12H2,1-2H3,(H,26,27).
What are the key properties of (3-ethoxy-6-methyl-2-pyridinyl)-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
(3-ethoxy-6-methyl-2-pyridinyl)-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 403.49 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-6-methyl-2-pyridinyl)-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90412076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).