N'-(3,5-dimethoxyphenyl)-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;hydrochloride

C30H39ClN6O3 — CID 134141677

About N'-(3,5-dimethoxyphenyl)-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;hydrochloride

N'-(3,5-dimethoxyphenyl)-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;hydrochloride (PubChem CID 134141677) has the molecular formula C30H39ClN6O3 and a molecular weight of 567.13 g/mol. Its IUPAC name is N'-(3,5-dimethoxyphenyl)-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;hydrochloride.

Molecular Properties

• Compound Name: N'-(3,5-dimethoxyphenyl)-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;hydrochloride
• PubChem CID: 134141677
• Molecular Formula: C30H39ClN6O3
• Molecular Weight: 567.13 g/mol
• Exact Mass: 566.28
• IUPAC Name: N'-(3,5-dimethoxyphenyl)-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;hydrochloride
• SMILES: COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CC5CCOCC5)c4)nc3c2)c1.Cl
• InChI: InChI=1S/C30H38N6O3.ClH/c1-21(2)31-9-10-36(25-13-26(37-3)16-27(14-25)38-4)24-5-6-28-29(15-24)34-30(18-32-28)23-17-33-35(20-23)19-22-7-11-39-12-8-22;/h5-6,13-18,20-22,31H,7-12,19H2,1-4H3;1H
• InChIKey: LCSFVYQVVUPYFR-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 86.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.13
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N'-(3,5-dimethoxyphenyl)-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;hydrochloride?

The IUPAC name of N'-(3,5-dimethoxyphenyl)-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;hydrochloride (CID 134141677) is N'-(3,5-dimethoxyphenyl)-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;hydrochloride.

What is the SMILES notation for N'-(3,5-dimethoxyphenyl)-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;hydrochloride?

The canonical SMILES for N'-(3,5-dimethoxyphenyl)-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;hydrochloride is COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CC5CCOCC5)c4)nc3c2)c1.Cl.

What is the InChIKey of N'-(3,5-dimethoxyphenyl)-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;hydrochloride?

The InChIKey is LCSFVYQVVUPYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O3.ClH/c1-21(2)31-9-10-36(25-13-26(37-3)16-27(14-25)38-4)24-5-6-28-29(15-24)34-30(18-32-28)23-17-33-35(20-23)19-22-7-11-39-12-8-22;/h5-6,13-18,20-22,31H,7-12,19H2,1-4H3;1H.

What are the key properties of N'-(3,5-dimethoxyphenyl)-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;hydrochloride?

N'-(3,5-dimethoxyphenyl)-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;hydrochloride has a molecular weight of 567.13 g/mol, XLogP of 5.49, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3,5-dimethoxyphenyl)-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 134141677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).