5-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]-N-methylpyridine-2-carboxamide

C27H23N5O5 — CID 76685023

IUPAC5-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(-c2ccc3c(c2)CCn2c-3cc(OCC3COc4cccnc4O3)nc2=O)cn1
InChIInChI=1S/C27H23N5O5/c1-28-25(33)21-7-5-18(13-30-21)16-4-6-20-17(11-16)8-10-32-22(20)12-24(31-27(32)34)36-15-19-14-35-23-3-2-9-29-26(23)37-19/h2-7,9,11-13,19H,8,10,14-15H2,1H3,(H,28,33)
InChIKeyTWZCGUGMYWKXBL-UHFFFAOYSA-N
MW497.51 g/mol
LogP2.50
Rot. Bonds5

About 5-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]-N-methylpyridine-2-carboxamide

5-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]-N-methylpyridine-2-carboxamide (PubChem CID 76685023) has the molecular formula C27H23N5O5 and a molecular weight of 497.51 g/mol. Its IUPAC name is 5-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]-N-methylpyridine-2-carboxamide
PubChem CID76685023
Molecular FormulaC27H23N5O5
Molecular Weight497.51 g/mol
Exact Mass497.17
IUPAC Name5-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(-c2ccc3c(c2)CCn2c-3cc(OCC3COc4cccnc4O3)nc2=O)cn1
InChIInChI=1S/C27H23N5O5/c1-28-25(33)21-7-5-18(13-30-21)16-4-6-20-17(11-16)8-10-32-22(20)12-24(31-27(32)34)36-15-19-14-35-23-3-2-9-29-26(23)37-19/h2-7,9,11-13,19H,8,10,14-15H2,1H3,(H,28,33)
InChIKeyTWZCGUGMYWKXBL-UHFFFAOYSA-N
XLogP2.50
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]-N-methylpyridine-2-carboxamide with MolForge

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Related Compounds

2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(1-methylpyrazol-4-yl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 90242169
3-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]benzonitrile
CID 90239965
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-methyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 123168480
9-(3-amino-3-methylbut-1-ynyl)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 90242297
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(3-hydroxyhex-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 90242390
2,9-bis(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 76684890
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-ethenoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 176557026
2-[[(2R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-yl]methoxy]-9-prop-2-enoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 90241651
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(4-phenylbut-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 149277733
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(C-methyl-N-pentan-2-ylcarbonimidoyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 123645698
2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]-2-methylpropanoic acid
CID 90242149
9-(3-cyclohexa-1,5-dien-1-yl-3-hydroxyprop-1-ynyl)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 144649161

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]-N-methylpyridine-2-carboxamide (CID 76685023) is 5-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(-c2ccc3c(c2)CCn2c-3cc(OCC3COc4cccnc4O3)nc2=O)cn1.
What is the InChIKey of 5-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is TWZCGUGMYWKXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O5/c1-28-25(33)21-7-5-18(13-30-21)16-4-6-20-17(11-16)8-10-32-22(20)12-24(31-27(32)34)36-15-19-14-35-23-3-2-9-29-26(23)37-19/h2-7,9,11-13,19H,8,10,14-15H2,1H3,(H,28,33).
What are the key properties of 5-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]-N-methylpyridine-2-carboxamide?
5-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 497.51 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 76685023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).