3-[1-(9-methyl-7-oxo-5H-isochromeno[4,3-b]chromen-11-yl)ethylamino]pyridine-2-carboxamide

C25H21N3O4 — CID 172553555

IUPAC3-[1-(9-methyl-7-oxo-5H-isochromeno[4,3-b]chromen-11-yl)ethylamino]pyridine-2-carboxamide
SMILESCc1cc(C(C)Nc2cccnc2C(N)=O)c2oc3c(c(=O)c2c1)OCc1ccccc1-3
InChIInChI=1S/C25H21N3O4/c1-13-10-17(14(2)28-19-8-5-9-27-20(19)25(26)30)22-18(11-13)21(29)24-23(32-22)16-7-4-3-6-15(16)12-31-24/h3-11,14,28H,12H2,1-2H3,(H2,26,30)
InChIKeyDSVCMZRCVURRMN-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.33
Rot. Bonds4

About 3-[1-(9-methyl-7-oxo-5H-isochromeno[4,3-b]chromen-11-yl)ethylamino]pyridine-2-carboxamide

3-[1-(9-methyl-7-oxo-5H-isochromeno[4,3-b]chromen-11-yl)ethylamino]pyridine-2-carboxamide (PubChem CID 172553555) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is 3-[1-(9-methyl-7-oxo-5H-isochromeno[4,3-b]chromen-11-yl)ethylamino]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[1-(9-methyl-7-oxo-5H-isochromeno[4,3-b]chromen-11-yl)ethylamino]pyridine-2-carboxamide
PubChem CID172553555
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name3-[1-(9-methyl-7-oxo-5H-isochromeno[4,3-b]chromen-11-yl)ethylamino]pyridine-2-carboxamide
SMILESCc1cc(C(C)Nc2cccnc2C(N)=O)c2oc3c(c(=O)c2c1)OCc1ccccc1-3
InChIInChI=1S/C25H21N3O4/c1-13-10-17(14(2)28-19-8-5-9-27-20(19)25(26)30)22-18(11-13)21(29)24-23(32-22)16-7-4-3-6-15(16)12-31-24/h3-11,14,28H,12H2,1-2H3,(H2,26,30)
InChIKeyDSVCMZRCVURRMN-UHFFFAOYSA-N
XLogP4.33
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[1-(9-methyl-7-oxo-5H-isochromeno[4,3-b]chromen-11-yl)ethylamino]pyridine-2-carboxamide with MolForge

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Related Compounds

2-[1-[9-methyl-7-oxo-3-(trifluoromethyl)-5H-isochromeno[4,3-b]chromen-11-yl]ethylamino]benzoic acid
CID 172553547
[3-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]pyridine-2-carbonyl]sulfamoylcarbamic acid
CID 170339320
N-cyclopentyl-3-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]pyridine-2-carboxamide
CID 169270069
3-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-(oxetan-3-yl)pyridine-2-carboxamide
CID 169269360
6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]pyridine-2-carboxamide
CID 169269389
3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[[(3S)-oxolan-3-yl]methyl]pyridine-2-carboxamide
CID 169268816
8-[1-[[2-(2-fluorophenyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174203272
3-[1-[3,6-dimethyl-2-(1-methylpyridin-1-ium-3-yl)-4-oxochromen-8-yl]ethylamino]-N-methylsulfonylpyridine-2-carboxamide
CID 174171485
8-[1-[(2-fluoro-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270678
3-[[(1R)-1-[2-(3-tert-butylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide
CID 174171051
3-[[(1R)-1-[3,6-dimethyl-2-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 166146559
methyl 3-[[(1R)-1-(2-bromo-6-methyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate
CID 166146808

Frequently Asked Questions

What is the IUPAC name of 3-[1-(9-methyl-7-oxo-5H-isochromeno[4,3-b]chromen-11-yl)ethylamino]pyridine-2-carboxamide?
The IUPAC name of 3-[1-(9-methyl-7-oxo-5H-isochromeno[4,3-b]chromen-11-yl)ethylamino]pyridine-2-carboxamide (CID 172553555) is 3-[1-(9-methyl-7-oxo-5H-isochromeno[4,3-b]chromen-11-yl)ethylamino]pyridine-2-carboxamide.
What is the SMILES notation for 3-[1-(9-methyl-7-oxo-5H-isochromeno[4,3-b]chromen-11-yl)ethylamino]pyridine-2-carboxamide?
The canonical SMILES for 3-[1-(9-methyl-7-oxo-5H-isochromeno[4,3-b]chromen-11-yl)ethylamino]pyridine-2-carboxamide is Cc1cc(C(C)Nc2cccnc2C(N)=O)c2oc3c(c(=O)c2c1)OCc1ccccc1-3.
What is the InChIKey of 3-[1-(9-methyl-7-oxo-5H-isochromeno[4,3-b]chromen-11-yl)ethylamino]pyridine-2-carboxamide?
The InChIKey is DSVCMZRCVURRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-13-10-17(14(2)28-19-8-5-9-27-20(19)25(26)30)22-18(11-13)21(29)24-23(32-22)16-7-4-3-6-15(16)12-31-24/h3-11,14,28H,12H2,1-2H3,(H2,26,30).
What are the key properties of 3-[1-(9-methyl-7-oxo-5H-isochromeno[4,3-b]chromen-11-yl)ethylamino]pyridine-2-carboxamide?
3-[1-(9-methyl-7-oxo-5H-isochromeno[4,3-b]chromen-11-yl)ethylamino]pyridine-2-carboxamide has a molecular weight of 427.46 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(9-methyl-7-oxo-5H-isochromeno[4,3-b]chromen-11-yl)ethylamino]pyridine-2-carboxamide is sourced from PubChem (CID 172553555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).