1-[7-[[7-[4-(1-amino-2-methylpropyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-6-methyl-1,4-oxazepan-4-yl]ethanone

C26H33N5O3 — CID 123196541

IUPAC1-[7-[[7-[4-(1-amino-2-methylpropyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-6-methyl-1,4-oxazepan-4-yl]ethanone
SMILESCC(=O)N1CCOC(COc2nc(-c3ccc(C(N)C(C)C)cc3)cc3nccnc23)C(C)C1
InChIInChI=1S/C26H33N5O3/c1-16(2)24(27)20-7-5-19(6-8-20)21-13-22-25(29-10-9-28-22)26(30-21)34-15-23-17(3)14-31(18(4)32)11-12-33-23/h5-10,13,16-17,23-24H,11-12,14-15,27H2,1-4H3
InChIKeyFPCJFKCNAWQFMK-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.61
Rot. Bonds6

About 1-[7-[[7-[4-(1-amino-2-methylpropyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-6-methyl-1,4-oxazepan-4-yl]ethanone

1-[7-[[7-[4-(1-amino-2-methylpropyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-6-methyl-1,4-oxazepan-4-yl]ethanone (PubChem CID 123196541) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 1-[7-[[7-[4-(1-amino-2-methylpropyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-6-methyl-1,4-oxazepan-4-yl]ethanone.

Molecular Properties

Compound Name1-[7-[[7-[4-(1-amino-2-methylpropyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-6-methyl-1,4-oxazepan-4-yl]ethanone
PubChem CID123196541
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name1-[7-[[7-[4-(1-amino-2-methylpropyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-6-methyl-1,4-oxazepan-4-yl]ethanone
SMILESCC(=O)N1CCOC(COc2nc(-c3ccc(C(N)C(C)C)cc3)cc3nccnc23)C(C)C1
InChIInChI=1S/C26H33N5O3/c1-16(2)24(27)20-7-5-19(6-8-20)21-13-22-25(29-10-9-28-22)26(30-21)34-15-23-17(3)14-31(18(4)32)11-12-33-23/h5-10,13,16-17,23-24H,11-12,14-15,27H2,1-4H3
InChIKeyFPCJFKCNAWQFMK-UHFFFAOYSA-N
XLogP3.61
TPSA103.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[7-[[7-[4-(1-amino-2-methylpropyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-6-methyl-1,4-oxazepan-4-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]ethanone
CID 75202898
1-[2-[[7-[4-(1-hydroxycyclobutyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]ethanone
CID 123621934
1-[2-[[7-(4-piperidin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]ethanone
CID 129178700
(2S)-2-[[7-[4-[(2R)-2-hydroxypropyl]phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-carboxamide
CID 134348294
1-[(2S)-2-[[7-[4-(dimethylamino)-3,5-dimethylphenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]ethanone
CID 118633257
1-[(2S)-2-[(1R)-1-[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxyethyl]morpholin-4-yl]ethanone
CID 134327263
1-[2-[1-[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxyethyl]morpholin-4-yl]ethanone
CID 118633302
1-[(2S)-2-[(1S)-1-[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxyethyl]morpholin-4-yl]ethanone
CID 134327335
1-[2-[[7-[4-(dimethylamino)-3-fluorophenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]ethanone
CID 129178702
2-[4-[4-[5-[[(2S)-4-acetylmorpholin-2-yl]methoxy]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]acetaldehyde
CID 134348269
(2S)-2-[[7-(4-tert-butylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-carboxamide
CID 118633318
2-ethyl-2-[[7-(4-propan-2-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-carboxamide
CID 123984596

Frequently Asked Questions

What is the IUPAC name of 1-[7-[[7-[4-(1-amino-2-methylpropyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-6-methyl-1,4-oxazepan-4-yl]ethanone?
The IUPAC name of 1-[7-[[7-[4-(1-amino-2-methylpropyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-6-methyl-1,4-oxazepan-4-yl]ethanone (CID 123196541) is 1-[7-[[7-[4-(1-amino-2-methylpropyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-6-methyl-1,4-oxazepan-4-yl]ethanone.
What is the SMILES notation for 1-[7-[[7-[4-(1-amino-2-methylpropyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-6-methyl-1,4-oxazepan-4-yl]ethanone?
The canonical SMILES for 1-[7-[[7-[4-(1-amino-2-methylpropyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-6-methyl-1,4-oxazepan-4-yl]ethanone is CC(=O)N1CCOC(COc2nc(-c3ccc(C(N)C(C)C)cc3)cc3nccnc23)C(C)C1.
What is the InChIKey of 1-[7-[[7-[4-(1-amino-2-methylpropyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-6-methyl-1,4-oxazepan-4-yl]ethanone?
The InChIKey is FPCJFKCNAWQFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-16(2)24(27)20-7-5-19(6-8-20)21-13-22-25(29-10-9-28-22)26(30-21)34-15-23-17(3)14-31(18(4)32)11-12-33-23/h5-10,13,16-17,23-24H,11-12,14-15,27H2,1-4H3.
What are the key properties of 1-[7-[[7-[4-(1-amino-2-methylpropyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-6-methyl-1,4-oxazepan-4-yl]ethanone?
1-[7-[[7-[4-(1-amino-2-methylpropyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-6-methyl-1,4-oxazepan-4-yl]ethanone has a molecular weight of 463.58 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[[7-[4-(1-amino-2-methylpropyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-6-methyl-1,4-oxazepan-4-yl]ethanone is sourced from PubChem (CID 123196541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).