N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6,7-dimethoxyquinoxalin-2-amine

C17H21N3O2 — CID 67019181

IUPACN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6,7-dimethoxyquinoxalin-2-amine
SMILESCOc1cc2ncc(N[C@H]3C[C@H]4CC[C@H]3C4)nc2cc1OC
InChIInChI=1S/C17H21N3O2/c1-21-15-7-13-14(8-16(15)22-2)20-17(9-18-13)19-12-6-10-3-4-11(12)5-10/h7-12H,3-6H2,1-2H3,(H,19,20)/t10-,11-,12-/m0/s1
InChIKeyWDTKJTQWHUMMDU-SRVKXCTJSA-N
MW299.37 g/mol
LogP3.25
Rot. Bonds4

About N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6,7-dimethoxyquinoxalin-2-amine

N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6,7-dimethoxyquinoxalin-2-amine (PubChem CID 67019181) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6,7-dimethoxyquinoxalin-2-amine.

Molecular Properties

Compound NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6,7-dimethoxyquinoxalin-2-amine
PubChem CID67019181
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6,7-dimethoxyquinoxalin-2-amine
SMILESCOc1cc2ncc(N[C@H]3C[C@H]4CC[C@H]3C4)nc2cc1OC
InChIInChI=1S/C17H21N3O2/c1-21-15-7-13-14(8-16(15)22-2)20-17(9-18-13)19-12-6-10-3-4-11(12)5-10/h7-12H,3-6H2,1-2H3,(H,19,20)/t10-,11-,12-/m0/s1
InChIKeyWDTKJTQWHUMMDU-SRVKXCTJSA-N
XLogP3.25
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6,7-dimethoxyquinoxalin-2-amine?
The IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6,7-dimethoxyquinoxalin-2-amine (CID 67019181) is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6,7-dimethoxyquinoxalin-2-amine.
What is the SMILES notation for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6,7-dimethoxyquinoxalin-2-amine?
The canonical SMILES for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6,7-dimethoxyquinoxalin-2-amine is COc1cc2ncc(N[C@H]3C[C@H]4CC[C@H]3C4)nc2cc1OC.
What is the InChIKey of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6,7-dimethoxyquinoxalin-2-amine?
The InChIKey is WDTKJTQWHUMMDU-SRVKXCTJSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-21-15-7-13-14(8-16(15)22-2)20-17(9-18-13)19-12-6-10-3-4-11(12)5-10/h7-12H,3-6H2,1-2H3,(H,19,20)/t10-,11-,12-/m0/s1.
What are the key properties of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6,7-dimethoxyquinoxalin-2-amine?
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6,7-dimethoxyquinoxalin-2-amine has a molecular weight of 299.37 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6,7-dimethoxyquinoxalin-2-amine is sourced from PubChem (CID 67019181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).