3-[[(2S)-2-hydroxypropyl]amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one

C21H27N5O4 — CID 11992739

IUPAC3-[[(2S)-2-hydroxypropyl]amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one
SMILESCCCOCCn1c(=O)c(NC[C@H](C)O)nc2cnc(-c3ccc(OC)nc3)cc21
InChIInChI=1S/C21H27N5O4/c1-4-8-30-9-7-26-18-10-16(15-5-6-19(29-3)23-12-15)22-13-17(18)25-20(21(26)28)24-11-14(2)27/h5-6,10,12-14,27H,4,7-9,11H2,1-3H3,(H,24,25)/t14-/m0/s1
InChIKeyBARLEIMXNHHMRY-AWEZNQCLSA-N
MW413.48 g/mol
LogP2.08
Rot. Bonds10

About 3-[[(2S)-2-hydroxypropyl]amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one

3-[[(2S)-2-hydroxypropyl]amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one (PubChem CID 11992739) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-[[(2S)-2-hydroxypropyl]amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one.

Molecular Properties

Compound Name3-[[(2S)-2-hydroxypropyl]amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one
PubChem CID11992739
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name3-[[(2S)-2-hydroxypropyl]amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one
SMILESCCCOCCn1c(=O)c(NC[C@H](C)O)nc2cnc(-c3ccc(OC)nc3)cc21
InChIInChI=1S/C21H27N5O4/c1-4-8-30-9-7-26-18-10-16(15-5-6-19(29-3)23-12-15)22-13-17(18)25-20(21(26)28)24-11-14(2)27/h5-6,10,12-14,27H,4,7-9,11H2,1-3H3,(H,24,25)/t14-/m0/s1
InChIKeyBARLEIMXNHHMRY-AWEZNQCLSA-N
XLogP2.08
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-hydroxypropyl]amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one?
The IUPAC name of 3-[[(2S)-2-hydroxypropyl]amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one (CID 11992739) is 3-[[(2S)-2-hydroxypropyl]amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one.
What is the SMILES notation for 3-[[(2S)-2-hydroxypropyl]amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one?
The canonical SMILES for 3-[[(2S)-2-hydroxypropyl]amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one is CCCOCCn1c(=O)c(NC[C@H](C)O)nc2cnc(-c3ccc(OC)nc3)cc21.
What is the InChIKey of 3-[[(2S)-2-hydroxypropyl]amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one?
The InChIKey is BARLEIMXNHHMRY-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-4-8-30-9-7-26-18-10-16(15-5-6-19(29-3)23-12-15)22-13-17(18)25-20(21(26)28)24-11-14(2)27/h5-6,10,12-14,27H,4,7-9,11H2,1-3H3,(H,24,25)/t14-/m0/s1.
What are the key properties of 3-[[(2S)-2-hydroxypropyl]amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one?
3-[[(2S)-2-hydroxypropyl]amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one has a molecular weight of 413.48 g/mol, XLogP of 2.08, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-hydroxypropyl]amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one is sourced from PubChem (CID 11992739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).