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

C31H37N7O3 — CID 89447157

IUPAC2-[4-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESCOc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CC(=O)NCCN5CCCC5)c4)nc3c2)c1
InChIInChI=1S/C31H37N7O3/c1-40-26-13-25(14-27(16-26)41-2)38(19-22-5-6-22)24-7-8-28-29(15-24)35-30(18-33-28)23-17-34-37(20-23)21-31(39)32-9-12-36-10-3-4-11-36/h7-8,13-18,20,22H,3-6,9-12,19,21H2,1-2H3,(H,32,39)
InChIKeyXUDRPPZFODNIIN-UHFFFAOYSA-N
MW555.68 g/mol
LogP4.27
Rot. Bonds12

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

2-[4-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 89447157) has the molecular formula C31H37N7O3 and a molecular weight of 555.68 g/mol. Its IUPAC name is 2-[4-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[4-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
PubChem CID89447157
Molecular FormulaC31H37N7O3
Molecular Weight555.68 g/mol
Exact Mass555.30
IUPAC Name2-[4-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESCOc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CC(=O)NCCN5CCCC5)c4)nc3c2)c1
InChIInChI=1S/C31H37N7O3/c1-40-26-13-25(14-27(16-26)41-2)38(19-22-5-6-22)24-7-8-28-29(15-24)35-30(18-33-28)23-17-34-37(20-23)21-31(39)32-9-12-36-10-3-4-11-36/h7-8,13-18,20,22H,3-6,9-12,19,21H2,1-2H3,(H,32,39)
InChIKeyXUDRPPZFODNIIN-UHFFFAOYSA-N
XLogP4.27
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 54.27
H-Bond Donors ≤ 51
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-pyrrolidin-1-ylethyl)acetamide?
The IUPAC name of 2-[4-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide (CID 89447157) is 2-[4-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[4-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The canonical SMILES for 2-[4-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide is COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CC(=O)NCCN5CCCC5)c4)nc3c2)c1.
What is the InChIKey of 2-[4-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The InChIKey is XUDRPPZFODNIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O3/c1-40-26-13-25(14-27(16-26)41-2)38(19-22-5-6-22)24-7-8-28-29(15-24)35-30(18-33-28)23-17-34-37(20-23)21-31(39)32-9-12-36-10-3-4-11-36/h7-8,13-18,20,22H,3-6,9-12,19,21H2,1-2H3,(H,32,39).
What are the key properties of 2-[4-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
2-[4-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 555.68 g/mol, XLogP of 4.27, 12 rotatable bonds, 1 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-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 89447157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).