2-(1,3-benzodioxol-5-yl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)quinoline-4-carboxamide

C23H18N4O5 — CID 1222713

IUPAC2-(1,3-benzodioxol-5-yl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)quinoline-4-carboxamide
SMILESCn1c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)cc(=O)n(C)c1=O
InChIInChI=1S/C23H18N4O5/c1-26-20(11-21(28)27(2)23(26)30)25-22(29)15-10-17(24-16-6-4-3-5-14(15)16)13-7-8-18-19(9-13)32-12-31-18/h3-11H,12H2,1-2H3,(H,25,29)
InChIKeyKXUJMMQOOIHITJ-UHFFFAOYSA-N
MW430.42 g/mol
LogP2.28
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)quinoline-4-carboxamide

2-(1,3-benzodioxol-5-yl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)quinoline-4-carboxamide (PubChem CID 1222713) has the molecular formula C23H18N4O5 and a molecular weight of 430.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)quinoline-4-carboxamide
PubChem CID1222713
Molecular FormulaC23H18N4O5
Molecular Weight430.42 g/mol
Exact Mass430.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)quinoline-4-carboxamide
SMILESCn1c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)cc(=O)n(C)c1=O
InChIInChI=1S/C23H18N4O5/c1-26-20(11-21(28)27(2)23(26)30)25-22(29)15-10-17(24-16-6-4-3-5-14(15)16)13-7-8-18-19(9-13)32-12-31-18/h3-11H,12H2,1-2H3,(H,25,29)
InChIKeyKXUJMMQOOIHITJ-UHFFFAOYSA-N
XLogP2.28
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(1,3-benzodioxol-5-yl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)quinoline-4-carboxamide with MolForge

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Related Compounds

Tadalafil
CID 110635
2-(1,3-Benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 4687521
Tadalafil, (6R,12aS)-
CID 9821704
4-(1,4-Dioxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-2-(4-ethoxyphenyl)quinoline
CID 3241312
3,4-dimethoxy-N-[(2-methylquinolin-4-yl)methyl]benzamide
CID 1504527
N-Butyl nortadalafil
CID 11059087
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(phenylamino)quinoline-4-carboxamide
CID 4147575
2-(3,4-dimethoxyphenyl)-N-(2-furylmethyl)-4-quinolinecarboxamide
CID 1009671
N-cyclopentyl-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 1223033
[2-(3,4-Dimethoxyphenyl)quinolin-4-yl]-piperidin-1-ylmethanone
CID 4334700
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2,3-dimethyl-1H-indol-5-yl)methanone
CID 4868821
N-[(2-methyl-4-quinolinyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 1504333

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)quinoline-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)quinoline-4-carboxamide (CID 1222713) is 2-(1,3-benzodioxol-5-yl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)quinoline-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)quinoline-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)quinoline-4-carboxamide is Cn1c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)cc(=O)n(C)c1=O.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)quinoline-4-carboxamide?
The InChIKey is KXUJMMQOOIHITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O5/c1-26-20(11-21(28)27(2)23(26)30)25-22(29)15-10-17(24-16-6-4-3-5-14(15)16)13-7-8-18-19(9-13)32-12-31-18/h3-11H,12H2,1-2H3,(H,25,29).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)quinoline-4-carboxamide?
2-(1,3-benzodioxol-5-yl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)quinoline-4-carboxamide has a molecular weight of 430.42 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 1222713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).