N-[3-(aminomethyl)-5-methoxyphenyl]-N-(cyclopropylmethyl)-3-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]quinoxalin-6-amine

C29H36N8O — CID 118014689

IUPACN-[3-(aminomethyl)-5-methoxyphenyl]-N-(cyclopropylmethyl)-3-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]quinoxalin-6-amine
SMILESCOc1cc(CN)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCN5CCNCC5)c4)nc3c2)c1
InChIInChI=1S/C29H36N8O/c1-38-26-13-22(16-30)12-25(14-26)37(19-21-2-3-21)24-4-5-27-28(15-24)34-29(18-32-27)23-17-33-36(20-23)11-10-35-8-6-31-7-9-35/h4-5,12-15,17-18,20-21,31H,2-3,6-11,16,19,30H2,1H3
InChIKeyLUQUKYZLGTYKGO-UHFFFAOYSA-N
MW512.66 g/mol
LogP3.41
Rot. Bonds10

About N-[3-(aminomethyl)-5-methoxyphenyl]-N-(cyclopropylmethyl)-3-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]quinoxalin-6-amine

N-[3-(aminomethyl)-5-methoxyphenyl]-N-(cyclopropylmethyl)-3-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]quinoxalin-6-amine (PubChem CID 118014689) has the molecular formula C29H36N8O and a molecular weight of 512.66 g/mol. Its IUPAC name is N-[3-(aminomethyl)-5-methoxyphenyl]-N-(cyclopropylmethyl)-3-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]quinoxalin-6-amine.

Molecular Properties

Compound NameN-[3-(aminomethyl)-5-methoxyphenyl]-N-(cyclopropylmethyl)-3-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]quinoxalin-6-amine
PubChem CID118014689
Molecular FormulaC29H36N8O
Molecular Weight512.66 g/mol
Exact Mass512.30
IUPAC NameN-[3-(aminomethyl)-5-methoxyphenyl]-N-(cyclopropylmethyl)-3-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]quinoxalin-6-amine
SMILESCOc1cc(CN)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCN5CCNCC5)c4)nc3c2)c1
InChIInChI=1S/C29H36N8O/c1-38-26-13-22(16-30)12-25(14-26)37(19-21-2-3-21)24-4-5-27-28(15-24)34-29(18-32-27)23-17-33-36(20-23)11-10-35-8-6-31-7-9-35/h4-5,12-15,17-18,20-21,31H,2-3,6-11,16,19,30H2,1H3
InChIKeyLUQUKYZLGTYKGO-UHFFFAOYSA-N
XLogP3.41
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-5-methoxyphenyl]-N-(cyclopropylmethyl)-3-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]quinoxalin-6-amine?
The IUPAC name of N-[3-(aminomethyl)-5-methoxyphenyl]-N-(cyclopropylmethyl)-3-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]quinoxalin-6-amine (CID 118014689) is N-[3-(aminomethyl)-5-methoxyphenyl]-N-(cyclopropylmethyl)-3-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]quinoxalin-6-amine.
What is the SMILES notation for N-[3-(aminomethyl)-5-methoxyphenyl]-N-(cyclopropylmethyl)-3-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]quinoxalin-6-amine?
The canonical SMILES for N-[3-(aminomethyl)-5-methoxyphenyl]-N-(cyclopropylmethyl)-3-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]quinoxalin-6-amine is COc1cc(CN)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCN5CCNCC5)c4)nc3c2)c1.
What is the InChIKey of N-[3-(aminomethyl)-5-methoxyphenyl]-N-(cyclopropylmethyl)-3-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]quinoxalin-6-amine?
The InChIKey is LUQUKYZLGTYKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O/c1-38-26-13-22(16-30)12-25(14-26)37(19-21-2-3-21)24-4-5-27-28(15-24)34-29(18-32-27)23-17-33-36(20-23)11-10-35-8-6-31-7-9-35/h4-5,12-15,17-18,20-21,31H,2-3,6-11,16,19,30H2,1H3.
What are the key properties of N-[3-(aminomethyl)-5-methoxyphenyl]-N-(cyclopropylmethyl)-3-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]quinoxalin-6-amine?
N-[3-(aminomethyl)-5-methoxyphenyl]-N-(cyclopropylmethyl)-3-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]quinoxalin-6-amine has a molecular weight of 512.66 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-5-methoxyphenyl]-N-(cyclopropylmethyl)-3-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]quinoxalin-6-amine is sourced from PubChem (CID 118014689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).