5-amino-7-(2-methoxyethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydropyrido[3,4-b]pyrazin-3-one

C22H29N5O3 — CID 51042478

IUPAC5-amino-7-(2-methoxyethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydropyrido[3,4-b]pyrazin-3-one
SMILESCOCCOc1cc2c(c(N)n1)NC(=O)CN2Cc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C22H29N5O3/c1-29-10-11-30-20-12-18-21(22(23)25-20)24-19(28)15-27(18)14-17-6-4-16(5-7-17)13-26-8-2-3-9-26/h4-7,12H,2-3,8-11,13-15H2,1H3,(H2,23,25)(H,24,28)
InChIKeyIEPXBLHWEZFHAC-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.24
Rot. Bonds8

About 5-amino-7-(2-methoxyethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydropyrido[3,4-b]pyrazin-3-one

5-amino-7-(2-methoxyethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydropyrido[3,4-b]pyrazin-3-one (PubChem CID 51042478) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 5-amino-7-(2-methoxyethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydropyrido[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name5-amino-7-(2-methoxyethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydropyrido[3,4-b]pyrazin-3-one
PubChem CID51042478
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name5-amino-7-(2-methoxyethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydropyrido[3,4-b]pyrazin-3-one
SMILESCOCCOc1cc2c(c(N)n1)NC(=O)CN2Cc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C22H29N5O3/c1-29-10-11-30-20-12-18-21(22(23)25-20)24-19(28)15-27(18)14-17-6-4-16(5-7-17)13-26-8-2-3-9-26/h4-7,12H,2-3,8-11,13-15H2,1H3,(H2,23,25)(H,24,28)
InChIKeyIEPXBLHWEZFHAC-UHFFFAOYSA-N
XLogP2.24
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(2-methoxyethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydropyrido[3,4-b]pyrazin-3-one?
The IUPAC name of 5-amino-7-(2-methoxyethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydropyrido[3,4-b]pyrazin-3-one (CID 51042478) is 5-amino-7-(2-methoxyethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydropyrido[3,4-b]pyrazin-3-one.
What is the SMILES notation for 5-amino-7-(2-methoxyethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydropyrido[3,4-b]pyrazin-3-one?
The canonical SMILES for 5-amino-7-(2-methoxyethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydropyrido[3,4-b]pyrazin-3-one is COCCOc1cc2c(c(N)n1)NC(=O)CN2Cc1ccc(CN2CCCC2)cc1.
What is the InChIKey of 5-amino-7-(2-methoxyethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydropyrido[3,4-b]pyrazin-3-one?
The InChIKey is IEPXBLHWEZFHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-29-10-11-30-20-12-18-21(22(23)25-20)24-19(28)15-27(18)14-17-6-4-16(5-7-17)13-26-8-2-3-9-26/h4-7,12H,2-3,8-11,13-15H2,1H3,(H2,23,25)(H,24,28).
What are the key properties of 5-amino-7-(2-methoxyethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydropyrido[3,4-b]pyrazin-3-one?
5-amino-7-(2-methoxyethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydropyrido[3,4-b]pyrazin-3-one has a molecular weight of 411.51 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(2-methoxyethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydropyrido[3,4-b]pyrazin-3-one is sourced from PubChem (CID 51042478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).