[(3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl] benzoate

C30H32N6O6 — CID 68991287

IUPAC[(3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl] benzoate
SMILESCOc1ccc2ncc(=O)n(CCN3C[C@H](CNCc4cc5c(cn4)OCCO5)[C@H](OC(=O)c4ccccc4)C3)c2n1
InChIInChI=1S/C30H32N6O6/c1-39-27-8-7-23-29(34-27)36(28(37)17-33-23)10-9-35-18-21(26(19-35)42-30(38)20-5-3-2-4-6-20)14-31-15-22-13-24-25(16-32-22)41-12-11-40-24/h2-8,13,16-17,21,26,31H,9-12,14-15,18-19H2,1H3/t21-,26+/m0/s1
InChIKeyBTUOMIFSOBQVSF-HFZDXXHNSA-N
MW572.62 g/mol
LogP1.91
Rot. Bonds10

About [(3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl] benzoate

[(3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl] benzoate (PubChem CID 68991287) has the molecular formula C30H32N6O6 and a molecular weight of 572.62 g/mol. Its IUPAC name is [(3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl] benzoate
PubChem CID68991287
Molecular FormulaC30H32N6O6
Molecular Weight572.62 g/mol
Exact Mass572.24
IUPAC Name[(3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl] benzoate
SMILESCOc1ccc2ncc(=O)n(CCN3C[C@H](CNCc4cc5c(cn4)OCCO5)[C@H](OC(=O)c4ccccc4)C3)c2n1
InChIInChI=1S/C30H32N6O6/c1-39-27-8-7-23-29(34-27)36(28(37)17-33-23)10-9-35-18-21(26(19-35)42-30(38)20-5-3-2-4-6-20)14-31-15-22-13-24-25(16-32-22)41-12-11-40-24/h2-8,13,16-17,21,26,31H,9-12,14-15,18-19H2,1H3/t21-,26+/m0/s1
InChIKeyBTUOMIFSOBQVSF-HFZDXXHNSA-N
XLogP1.91
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [(3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl] benzoate?
The IUPAC name of [(3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl] benzoate (CID 68991287) is [(3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl] benzoate.
What is the SMILES notation for [(3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl] benzoate?
The canonical SMILES for [(3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl] benzoate is COc1ccc2ncc(=O)n(CCN3C[C@H](CNCc4cc5c(cn4)OCCO5)[C@H](OC(=O)c4ccccc4)C3)c2n1.
What is the InChIKey of [(3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl] benzoate?
The InChIKey is BTUOMIFSOBQVSF-HFZDXXHNSA-N. The full InChI is InChI=1S/C30H32N6O6/c1-39-27-8-7-23-29(34-27)36(28(37)17-33-23)10-9-35-18-21(26(19-35)42-30(38)20-5-3-2-4-6-20)14-31-15-22-13-24-25(16-32-22)41-12-11-40-24/h2-8,13,16-17,21,26,31H,9-12,14-15,18-19H2,1H3/t21-,26+/m0/s1.
What are the key properties of [(3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl] benzoate?
[(3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl] benzoate has a molecular weight of 572.62 g/mol, XLogP of 1.91, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl] benzoate is sourced from PubChem (CID 68991287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).