but-2-enedioic acid;6-[[[(3S,4S)-4-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

C28H32N6O9 — CID 68993659

IUPACbut-2-enedioic acid;6-[[[(3S,4S)-4-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCOc1cnc2ccc(=O)n(CCN3C[C@H](CNCc4ccc5c(n4)NC(=O)CO5)[C@H](O)C3)c2c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C24H28N6O5.C4H4O4/c1-34-17-8-19-18(26-11-17)3-5-23(33)30(19)7-6-29-12-15(20(31)13-29)9-25-10-16-2-4-21-24(27-16)28-22(32)14-35-21;5-3(6)1-2-4(7)8/h2-5,8,11,15,20,25,31H,6-7,9-10,12-14H2,1H3,(H,27,28,32);1-2H,(H,5,6)(H,7,8)/t15-,20+;/m0./s1
InChIKeyGDNWJCBDKOOCJJ-ICCPGPOKSA-N
MW596.60 g/mol
LogP-0.07
Rot. Bonds10

About but-2-enedioic acid;6-[[[(3S,4S)-4-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

but-2-enedioic acid;6-[[[(3S,4S)-4-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 68993659) has the molecular formula C28H32N6O9 and a molecular weight of 596.60 g/mol. Its IUPAC name is but-2-enedioic acid;6-[[[(3S,4S)-4-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Namebut-2-enedioic acid;6-[[[(3S,4S)-4-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID68993659
Molecular FormulaC28H32N6O9
Molecular Weight596.60 g/mol
Exact Mass596.22
IUPAC Namebut-2-enedioic acid;6-[[[(3S,4S)-4-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCOc1cnc2ccc(=O)n(CCN3C[C@H](CNCc4ccc5c(n4)NC(=O)CO5)[C@H](O)C3)c2c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C24H28N6O5.C4H4O4/c1-34-17-8-19-18(26-11-17)3-5-23(33)30(19)7-6-29-12-15(20(31)13-29)9-25-10-16-2-4-21-24(27-16)28-22(32)14-35-21;5-3(6)1-2-4(7)8/h2-5,8,11,15,20,25,31H,6-7,9-10,12-14H2,1H3,(H,27,28,32);1-2H,(H,5,6)(H,7,8)/t15-,20+;/m0./s1
InChIKeyGDNWJCBDKOOCJJ-ICCPGPOKSA-N
XLogP-0.07
TPSA205.44 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.60
LogP ≤ 5-0.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze but-2-enedioic acid;6-[[[(3S,4S)-4-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;6-[[[(3S,4S)-4-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of but-2-enedioic acid;6-[[[(3S,4S)-4-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 68993659) is but-2-enedioic acid;6-[[[(3S,4S)-4-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for but-2-enedioic acid;6-[[[(3S,4S)-4-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for but-2-enedioic acid;6-[[[(3S,4S)-4-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is COc1cnc2ccc(=O)n(CCN3C[C@H](CNCc4ccc5c(n4)NC(=O)CO5)[C@H](O)C3)c2c1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;6-[[[(3S,4S)-4-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is GDNWJCBDKOOCJJ-ICCPGPOKSA-N. The full InChI is InChI=1S/C24H28N6O5.C4H4O4/c1-34-17-8-19-18(26-11-17)3-5-23(33)30(19)7-6-29-12-15(20(31)13-29)9-25-10-16-2-4-21-24(27-16)28-22(32)14-35-21;5-3(6)1-2-4(7)8/h2-5,8,11,15,20,25,31H,6-7,9-10,12-14H2,1H3,(H,27,28,32);1-2H,(H,5,6)(H,7,8)/t15-,20+;/m0./s1.
What are the key properties of but-2-enedioic acid;6-[[[(3S,4S)-4-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
but-2-enedioic acid;6-[[[(3S,4S)-4-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 596.60 g/mol, XLogP of -0.07, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;6-[[[(3S,4S)-4-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 68993659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).