3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one

C23H28N6O3 — CID 11993564

IUPAC3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one
SMILESCCCOCCn1c(=O)c(N2C[C@@H]3C[C@H]2CN3)nc2cnc(-c3ccc(OC)nc3)cc21
InChIInChI=1S/C23H28N6O3/c1-3-7-32-8-6-28-20-10-18(15-4-5-21(31-2)26-11-15)25-13-19(20)27-22(23(28)30)29-14-16-9-17(29)12-24-16/h4-5,10-11,13,16-17,24H,3,6-9,12,14H2,1-2H3/t16-,17-/m0/s1
InChIKeyQDIQYFQPTWVPLK-IRXDYDNUSA-N
MW436.52 g/mol
LogP1.84
Rot. Bonds8

About 3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one

3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one (PubChem CID 11993564) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one.

Molecular Properties

Compound Name3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one
PubChem CID11993564
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one
SMILESCCCOCCn1c(=O)c(N2C[C@@H]3C[C@H]2CN3)nc2cnc(-c3ccc(OC)nc3)cc21
InChIInChI=1S/C23H28N6O3/c1-3-7-32-8-6-28-20-10-18(15-4-5-21(31-2)26-11-15)25-13-19(20)27-22(23(28)30)29-14-16-9-17(29)12-24-16/h4-5,10-11,13,16-17,24H,3,6-9,12,14H2,1-2H3/t16-,17-/m0/s1
InChIKeyQDIQYFQPTWVPLK-IRXDYDNUSA-N
XLogP1.84
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one with MolForge

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Related Compounds

3-[(4-hydroxycyclohexyl)amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one
CID 11992634
3-(3-hydroxypropylamino)-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one
CID 11992528
7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)-3-(2-pyridin-2-ylethylamino)pyrido[3,4-b]pyrazin-2-one
CID 11993462
3-[2-[[methoxy(methyl)phosphanyl]amino]ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one
CID 143336664
7-(6-methoxy-3-pyridinyl)-3-[methyl-[2-(methylamino)ethyl]amino]-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one
CID 70316196
3-(diacetylamino)propyl-[7-(6-methoxy-3-pyridinyl)-2-oxo-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-3-yl]azanium
CID 143336667
tert-butyl N-[2-[[7-(6-methoxy-3-pyridinyl)-2-oxo-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-3-yl]amino]ethyl]carbamate
CID 70317979
1,1,1-trifluoro-N-[3-[[7-(6-methoxy-3-pyridinyl)-2-oxo-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-3-yl]amino]propyl]methanesulfonamide
CID 70315225
1-(2-ethoxyethyl)-3-[(4-hydroxy-4-methylcyclohexyl)amino]-7-(6-methoxy-3-pyridinyl)pyrido[3,4-b]pyrazin-2-one
CID 143336660
7-(6-methoxy-3-pyridinyl)-4-(2-propan-2-yloxyethylamino)-1-(2-propoxyethyl)pyrido[4,3-d]pyrimidin-2-one
CID 56587955
3-[4-(2-hydroxyethyl)piperazin-1-yl]-7-(4-propan-2-yloxyphenyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one
CID 24964351
3-[[(2R)-2-hydroxypropyl]amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one
CID 45486564

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one?
The IUPAC name of 3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one (CID 11993564) is 3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one.
What is the SMILES notation for 3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one?
The canonical SMILES for 3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one is CCCOCCn1c(=O)c(N2C[C@@H]3C[C@H]2CN3)nc2cnc(-c3ccc(OC)nc3)cc21.
What is the InChIKey of 3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one?
The InChIKey is QDIQYFQPTWVPLK-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-3-7-32-8-6-28-20-10-18(15-4-5-21(31-2)26-11-15)25-13-19(20)27-22(23(28)30)29-14-16-9-17(29)12-24-16/h4-5,10-11,13,16-17,24H,3,6-9,12,14H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of 3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one?
3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one has a molecular weight of 436.52 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one is sourced from PubChem (CID 11993564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).