2-[4-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide

C27H30N6O4 — CID 89447210

IUPAC2-[4-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide
SMILESCOc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CC(=O)NCCO)c4)nc3c2)c1
InChIInChI=1S/C27H30N6O4/c1-36-22-9-21(10-23(12-22)37-2)33(15-18-3-4-18)20-5-6-24-25(11-20)31-26(14-29-24)19-13-30-32(16-19)17-27(35)28-7-8-34/h5-6,9-14,16,18,34H,3-4,7-8,15,17H2,1-2H3,(H,28,35)
InChIKeyWAKJUGXHBUNUIT-UHFFFAOYSA-N
MW502.58 g/mol
LogP3.17
Rot. Bonds11

About 2-[4-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide

2-[4-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 89447210) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is 2-[4-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound Name2-[4-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide
PubChem CID89447210
Molecular FormulaC27H30N6O4
Molecular Weight502.58 g/mol
Exact Mass502.23
IUPAC Name2-[4-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide
SMILESCOc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CC(=O)NCCO)c4)nc3c2)c1
InChIInChI=1S/C27H30N6O4/c1-36-22-9-21(10-23(12-22)37-2)33(15-18-3-4-18)20-5-6-24-25(11-20)31-26(14-29-24)19-13-30-32(16-19)17-27(35)28-7-8-34/h5-6,9-14,16,18,34H,3-4,7-8,15,17H2,1-2H3,(H,28,35)
InChIKeyWAKJUGXHBUNUIT-UHFFFAOYSA-N
XLogP3.17
TPSA114.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of 2-[4-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide (CID 89447210) is 2-[4-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for 2-[4-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for 2-[4-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide is COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CC(=O)NCCO)c4)nc3c2)c1.
What is the InChIKey of 2-[4-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide?
The InChIKey is WAKJUGXHBUNUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4/c1-36-22-9-21(10-23(12-22)37-2)33(15-18-3-4-18)20-5-6-24-25(11-20)31-26(14-29-24)19-13-30-32(16-19)17-27(35)28-7-8-34/h5-6,9-14,16,18,34H,3-4,7-8,15,17H2,1-2H3,(H,28,35).
What are the key properties of 2-[4-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide?
2-[4-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 502.58 g/mol, XLogP of 3.17, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 89447210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).