2-methyl-6-(pyridin-4-ylmethyl)-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one

C21H21N2O3+ — CID 7643809

IUPAC2-methyl-6-(pyridin-4-ylmethyl)-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
SMILESCc1c2c(cc3c4c(c(=O)oc13)CCC4)C[NH+](Cc1ccncc1)CO2
InChIInChI=1S/C21H20N2O3/c1-13-19-15(11-23(12-25-19)10-14-5-7-22-8-6-14)9-18-16-3-2-4-17(16)21(24)26-20(13)18/h5-9H,2-4,10-12H2,1H3/p+1
InChIKeyCPMWPVTZUUKZAC-UHFFFAOYSA-O
MW349.41 g/mol
LogP1.92
Rot. Bonds2

About 2-methyl-6-(pyridin-4-ylmethyl)-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one

2-methyl-6-(pyridin-4-ylmethyl)-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one (PubChem CID 7643809) has the molecular formula C21H21N2O3+ and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-methyl-6-(pyridin-4-ylmethyl)-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one.

Molecular Properties

Compound Name2-methyl-6-(pyridin-4-ylmethyl)-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
PubChem CID7643809
Molecular FormulaC21H21N2O3+
Molecular Weight349.41 g/mol
Exact Mass349.15
IUPAC Name2-methyl-6-(pyridin-4-ylmethyl)-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
SMILESCc1c2c(cc3c4c(c(=O)oc13)CCC4)C[NH+](Cc1ccncc1)CO2
InChIInChI=1S/C21H20N2O3/c1-13-19-15(11-23(12-25-19)10-14-5-7-22-8-6-14)9-18-16-3-2-4-17(16)21(24)26-20(13)18/h5-9H,2-4,10-12H2,1H3/p+1
InChIKeyCPMWPVTZUUKZAC-UHFFFAOYSA-O
XLogP1.92
TPSA56.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-6-(pyridin-4-ylmethyl)-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one with MolForge

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Related Compounds

6-[2-(3-fluorophenyl)ethyl]-2-methyl-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
CID 7730460
7-methyl-10-[[(2S)-oxolan-2-yl]methyl]-2,3,4,9,10,11-hexahydro-1H-isochromeno[4,3-g][1,3]benzoxazin-10-ium-5-one
CID 7647856
12-chloro-3-[(4-methylphenyl)methyl]-3,4,7,8,9,10-hexahydro-2H-isochromeno[3,4-f][1,3]benzoxazin-3-ium-6-one
CID 2014073
2-methyl-6-(pyridin-2-ylmethyl)-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
CID 4896897
12-chloro-3-[(3-methoxyphenyl)methyl]-3,4,7,8,9,10-hexahydro-2H-isochromeno[3,4-f][1,3]benzoxazin-3-ium-6-one
CID 2040775
10-[(4-chlorophenyl)methyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one
CID 3847450
methyl 2-[3-[(3-methoxyphenyl)methyl]-6,10-dimethyl-8-oxo-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-7-yl]acetate
CID 7274530
2-methyl-6-(2-phenylpropyl)-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
CID 3522499
8-chloro-4-(2-phenylethyl)-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one
CID 2006410
6-chloro-9-[(4-methoxyphenyl)methyl]-3,4-dimethyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
CID 2035386
6-(2,4-dichlorophenyl)-2-methyl-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
CID 5112531
7,9,10-trimethyl-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one
CID 707724

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(pyridin-4-ylmethyl)-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one?
The IUPAC name of 2-methyl-6-(pyridin-4-ylmethyl)-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one (CID 7643809) is 2-methyl-6-(pyridin-4-ylmethyl)-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one.
What is the SMILES notation for 2-methyl-6-(pyridin-4-ylmethyl)-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one?
The canonical SMILES for 2-methyl-6-(pyridin-4-ylmethyl)-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one is Cc1c2c(cc3c4c(c(=O)oc13)CCC4)C[NH+](Cc1ccncc1)CO2.
What is the InChIKey of 2-methyl-6-(pyridin-4-ylmethyl)-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one?
The InChIKey is CPMWPVTZUUKZAC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20N2O3/c1-13-19-15(11-23(12-25-19)10-14-5-7-22-8-6-14)9-18-16-3-2-4-17(16)21(24)26-20(13)18/h5-9H,2-4,10-12H2,1H3/p+1.
What are the key properties of 2-methyl-6-(pyridin-4-ylmethyl)-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one?
2-methyl-6-(pyridin-4-ylmethyl)-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one has a molecular weight of 349.41 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(pyridin-4-ylmethyl)-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one is sourced from PubChem (CID 7643809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).