methyl 2-[8-(methanesulfonamido)-11-oxopyrido[2,1-b]quinazolin-2-yl]propanoate

C17H17N3O5S — CID 56611080

IUPACmethyl 2-[8-(methanesulfonamido)-11-oxopyrido[2,1-b]quinazolin-2-yl]propanoate
SMILESCOC(=O)C(C)c1ccc2nc3ccc(NS(C)(=O)=O)cn3c(=O)c2c1
InChIInChI=1S/C17H17N3O5S/c1-10(17(22)25-2)11-4-6-14-13(8-11)16(21)20-9-12(19-26(3,23)24)5-7-15(20)18-14/h4-10,19H,1-3H3
InChIKeyKNSGJGLMZXBICO-UHFFFAOYSA-N
MW375.41 g/mol
LogP1.50
Rot. Bonds4

About methyl 2-[8-(methanesulfonamido)-11-oxopyrido[2,1-b]quinazolin-2-yl]propanoate

methyl 2-[8-(methanesulfonamido)-11-oxopyrido[2,1-b]quinazolin-2-yl]propanoate (PubChem CID 56611080) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is methyl 2-[8-(methanesulfonamido)-11-oxopyrido[2,1-b]quinazolin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[8-(methanesulfonamido)-11-oxopyrido[2,1-b]quinazolin-2-yl]propanoate
PubChem CID56611080
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Namemethyl 2-[8-(methanesulfonamido)-11-oxopyrido[2,1-b]quinazolin-2-yl]propanoate
SMILESCOC(=O)C(C)c1ccc2nc3ccc(NS(C)(=O)=O)cn3c(=O)c2c1
InChIInChI=1S/C17H17N3O5S/c1-10(17(22)25-2)11-4-6-14-13(8-11)16(21)20-9-12(19-26(3,23)24)5-7-15(20)18-14/h4-10,19H,1-3H3
InChIKeyKNSGJGLMZXBICO-UHFFFAOYSA-N
XLogP1.50
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-(methanesulfonamido)-11-oxopyrido[2,1-b]quinazolin-2-yl]propanoate?
The IUPAC name of methyl 2-[8-(methanesulfonamido)-11-oxopyrido[2,1-b]quinazolin-2-yl]propanoate (CID 56611080) is methyl 2-[8-(methanesulfonamido)-11-oxopyrido[2,1-b]quinazolin-2-yl]propanoate.
What is the SMILES notation for methyl 2-[8-(methanesulfonamido)-11-oxopyrido[2,1-b]quinazolin-2-yl]propanoate?
The canonical SMILES for methyl 2-[8-(methanesulfonamido)-11-oxopyrido[2,1-b]quinazolin-2-yl]propanoate is COC(=O)C(C)c1ccc2nc3ccc(NS(C)(=O)=O)cn3c(=O)c2c1.
What is the InChIKey of methyl 2-[8-(methanesulfonamido)-11-oxopyrido[2,1-b]quinazolin-2-yl]propanoate?
The InChIKey is KNSGJGLMZXBICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-10(17(22)25-2)11-4-6-14-13(8-11)16(21)20-9-12(19-26(3,23)24)5-7-15(20)18-14/h4-10,19H,1-3H3.
What are the key properties of methyl 2-[8-(methanesulfonamido)-11-oxopyrido[2,1-b]quinazolin-2-yl]propanoate?
methyl 2-[8-(methanesulfonamido)-11-oxopyrido[2,1-b]quinazolin-2-yl]propanoate has a molecular weight of 375.41 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-(methanesulfonamido)-11-oxopyrido[2,1-b]quinazolin-2-yl]propanoate is sourced from PubChem (CID 56611080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).