N-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride

C27H32ClN7O2 — CID 134145360

IUPACN-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride
SMILESCOc1cc(OC)cc(N(CCN2C[C@@H]3C[C@H]2CN3)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIInChI=1S/C27H31N7O2.ClH/c1-32-16-18(13-30-32)27-15-29-25-5-4-20(11-26(25)31-27)34(7-6-33-17-19-8-22(33)14-28-19)21-9-23(35-2)12-24(10-21)36-3;/h4-5,9-13,15-16,19,22,28H,6-8,14,17H2,1-3H3;1H/t19-,22-;/m0./s1
InChIKeyNQVUICANYJFDGS-CQERKEQDSA-N
MW522.05 g/mol
LogP3.65
Rot. Bonds8

About N-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride

N-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride (PubChem CID 134145360) has the molecular formula C27H32ClN7O2 and a molecular weight of 522.05 g/mol. Its IUPAC name is N-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride
PubChem CID134145360
Molecular FormulaC27H32ClN7O2
Molecular Weight522.05 g/mol
Exact Mass521.23
IUPAC NameN-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride
SMILESCOc1cc(OC)cc(N(CCN2C[C@@H]3C[C@H]2CN3)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIInChI=1S/C27H31N7O2.ClH/c1-32-16-18(13-30-32)27-15-29-25-5-4-20(11-26(25)31-27)34(7-6-33-17-19-8-22(33)14-28-19)21-9-23(35-2)12-24(10-21)36-3;/h4-5,9-13,15-16,19,22,28H,6-8,14,17H2,1-3H3;1H/t19-,22-;/m0./s1
InChIKeyNQVUICANYJFDGS-CQERKEQDSA-N
XLogP3.65
TPSA80.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.05
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride?
The IUPAC name of N-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride (CID 134145360) is N-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride.
What is the SMILES notation for N-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride?
The canonical SMILES for N-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride is COc1cc(OC)cc(N(CCN2C[C@@H]3C[C@H]2CN3)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl.
What is the InChIKey of N-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride?
The InChIKey is NQVUICANYJFDGS-CQERKEQDSA-N. The full InChI is InChI=1S/C27H31N7O2.ClH/c1-32-16-18(13-30-32)27-15-29-25-5-4-20(11-26(25)31-27)34(7-6-33-17-19-8-22(33)14-28-19)21-9-23(35-2)12-24(10-21)36-3;/h4-5,9-13,15-16,19,22,28H,6-8,14,17H2,1-3H3;1H/t19-,22-;/m0./s1.
What are the key properties of N-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride?
N-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride has a molecular weight of 522.05 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride is sourced from PubChem (CID 134145360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).