N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)quinoxalin-6-amine;hydrochloride

C27H33ClN6O2 — CID 134143004

IUPACN-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)quinoxalin-6-amine;hydrochloride
SMILESCOc1cc(OC)cc(N(CCCN2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIInChI=1S/C27H32N6O2.ClH/c1-31-19-20(17-29-31)27-18-28-25-8-7-21(15-26(25)30-27)33(12-6-11-32-9-4-5-10-32)22-13-23(34-2)16-24(14-22)35-3;/h7-8,13-19H,4-6,9-12H2,1-3H3;1H
InChIKeyCESAWDNYOGFNBM-UHFFFAOYSA-N
MW509.05 g/mol
LogP5.09
Rot. Bonds9

About N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)quinoxalin-6-amine;hydrochloride

N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)quinoxalin-6-amine;hydrochloride (PubChem CID 134143004) has the molecular formula C27H33ClN6O2 and a molecular weight of 509.05 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)quinoxalin-6-amine;hydrochloride.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)quinoxalin-6-amine;hydrochloride
PubChem CID134143004
Molecular FormulaC27H33ClN6O2
Molecular Weight509.05 g/mol
Exact Mass508.24
IUPAC NameN-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)quinoxalin-6-amine;hydrochloride
SMILESCOc1cc(OC)cc(N(CCCN2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIInChI=1S/C27H32N6O2.ClH/c1-31-19-20(17-29-31)27-18-28-25-8-7-21(15-26(25)30-27)33(12-6-11-32-9-4-5-10-32)22-13-23(34-2)16-24(14-22)35-3;/h7-8,13-19H,4-6,9-12H2,1-3H3;1H
InChIKeyCESAWDNYOGFNBM-UHFFFAOYSA-N
XLogP5.09
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.05
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)quinoxalin-6-amine;hydrochloride?
The IUPAC name of N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)quinoxalin-6-amine;hydrochloride (CID 134143004) is N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)quinoxalin-6-amine;hydrochloride.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)quinoxalin-6-amine;hydrochloride?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)quinoxalin-6-amine;hydrochloride is COc1cc(OC)cc(N(CCCN2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)quinoxalin-6-amine;hydrochloride?
The InChIKey is CESAWDNYOGFNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2.ClH/c1-31-19-20(17-29-31)27-18-28-25-8-7-21(15-26(25)30-27)33(12-6-11-32-9-4-5-10-32)22-13-23(34-2)16-24(14-22)35-3;/h7-8,13-19H,4-6,9-12H2,1-3H3;1H.
What are the key properties of N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)quinoxalin-6-amine;hydrochloride?
N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)quinoxalin-6-amine;hydrochloride has a molecular weight of 509.05 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)quinoxalin-6-amine;hydrochloride is sourced from PubChem (CID 134143004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).