ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-(quinoxalin-5-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

C27H29N5O3 — CID 26227318

IUPACethyl 1-[2-(4-methoxyphenyl)ethyl]-5-(quinoxalin-5-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(CCc2ccc(OC)cc2)c2c1CN(Cc1cccc3nccnc13)CC2
InChIInChI=1S/C27H29N5O3/c1-3-35-27(33)26-22-18-31(17-20-5-4-6-23-25(20)29-14-13-28-23)15-12-24(22)32(30-26)16-11-19-7-9-21(34-2)10-8-19/h4-10,13-14H,3,11-12,15-18H2,1-2H3
InChIKeyWMSAFVHDHOOWDY-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.81
Rot. Bonds8

About ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-(quinoxalin-5-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-(quinoxalin-5-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 26227318) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-(quinoxalin-5-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-methoxyphenyl)ethyl]-5-(quinoxalin-5-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
PubChem CID26227318
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Nameethyl 1-[2-(4-methoxyphenyl)ethyl]-5-(quinoxalin-5-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(CCc2ccc(OC)cc2)c2c1CN(Cc1cccc3nccnc13)CC2
InChIInChI=1S/C27H29N5O3/c1-3-35-27(33)26-22-18-31(17-20-5-4-6-23-25(20)29-14-13-28-23)15-12-24(22)32(30-26)16-11-19-7-9-21(34-2)10-8-19/h4-10,13-14H,3,11-12,15-18H2,1-2H3
InChIKeyWMSAFVHDHOOWDY-UHFFFAOYSA-N
XLogP3.81
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-(quinoxalin-5-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-(quinoxalin-5-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (CID 26227318) is ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-(quinoxalin-5-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-(quinoxalin-5-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-(quinoxalin-5-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is CCOC(=O)c1nn(CCc2ccc(OC)cc2)c2c1CN(Cc1cccc3nccnc13)CC2.
What is the InChIKey of ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-(quinoxalin-5-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The InChIKey is WMSAFVHDHOOWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-3-35-27(33)26-22-18-31(17-20-5-4-6-23-25(20)29-14-13-28-23)15-12-24(22)32(30-26)16-11-19-7-9-21(34-2)10-8-19/h4-10,13-14H,3,11-12,15-18H2,1-2H3.
What are the key properties of ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-(quinoxalin-5-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-(quinoxalin-5-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 471.56 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-(quinoxalin-5-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 26227318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).