9-methyl-3-[2-[3-[2-(9-methyl-5-oxochromeno[4,3-b]pyridin-3-yl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]chromeno[4,3-b]pyridin-5-one

C42H39BN2O6 — CID 165149204

IUPAC9-methyl-3-[2-[3-[2-(9-methyl-5-oxochromeno[4,3-b]pyridin-3-yl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]chromeno[4,3-b]pyridin-5-one
SMILESCc1ccc2oc(=O)c3cc(CCc4cc(CCc5cnc6c(c5)c(=O)oc5ccc(C)cc56)cc(B5OC(C)(C)C(C)(C)O5)c4)cnc3c2c1
InChIInChI=1S/C42H39BN2O6/c1-24-7-13-35-31(15-24)37-33(39(46)48-35)20-28(22-44-37)11-9-26-17-27(19-30(18-26)43-50-41(3,4)42(5,6)51-43)10-12-29-21-34-38(45-23-29)32-16-25(2)8-14-36(32)49-40(34)47/h7-8,13-23H,9-12H2,1-6H3
InChIKeyNJIINGJECSBNSQ-UHFFFAOYSA-N
MW678.59 g/mol
LogP7.48
Rot. Bonds7

About 9-methyl-3-[2-[3-[2-(9-methyl-5-oxochromeno[4,3-b]pyridin-3-yl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]chromeno[4,3-b]pyridin-5-one

9-methyl-3-[2-[3-[2-(9-methyl-5-oxochromeno[4,3-b]pyridin-3-yl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]chromeno[4,3-b]pyridin-5-one (PubChem CID 165149204) has the molecular formula C42H39BN2O6 and a molecular weight of 678.59 g/mol. Its IUPAC name is 9-methyl-3-[2-[3-[2-(9-methyl-5-oxochromeno[4,3-b]pyridin-3-yl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]chromeno[4,3-b]pyridin-5-one.

Molecular Properties

Compound Name9-methyl-3-[2-[3-[2-(9-methyl-5-oxochromeno[4,3-b]pyridin-3-yl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]chromeno[4,3-b]pyridin-5-one
PubChem CID165149204
Molecular FormulaC42H39BN2O6
Molecular Weight678.59 g/mol
Exact Mass678.29
IUPAC Name9-methyl-3-[2-[3-[2-(9-methyl-5-oxochromeno[4,3-b]pyridin-3-yl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]chromeno[4,3-b]pyridin-5-one
SMILESCc1ccc2oc(=O)c3cc(CCc4cc(CCc5cnc6c(c5)c(=O)oc5ccc(C)cc56)cc(B5OC(C)(C)C(C)(C)O5)c4)cnc3c2c1
InChIInChI=1S/C42H39BN2O6/c1-24-7-13-35-31(15-24)37-33(39(46)48-35)20-28(22-44-37)11-9-26-17-27(19-30(18-26)43-50-41(3,4)42(5,6)51-43)10-12-29-21-34-38(45-23-29)32-16-25(2)8-14-36(32)49-40(34)47/h7-8,13-23H,9-12H2,1-6H3
InChIKeyNJIINGJECSBNSQ-UHFFFAOYSA-N
XLogP7.48
TPSA104.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.59
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-difluorophenyl)-5-[2-[3-[2-[6-(2,4-difluorophenyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine
CID 165148819
9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]chromen-6-one
CID 140838592
3-methoxy-8-methylisochromeno[4,3-b]pyridin-6-one
CID 167663655
8-methylchromeno[4,3-b]pyridin-5-one
CID 159288249
2-[4-(methoxymethoxy)-6-methylnaphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170902239
8-methyl-3-(methylamino)isochromeno[4,3-c]pyridin-6-one
CID 167663656
4,8-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline
CID 152712200
N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 158035457
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 140708594
3-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one
CID 171393377
3-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 59535310

Frequently Asked Questions

What is the IUPAC name of 9-methyl-3-[2-[3-[2-(9-methyl-5-oxochromeno[4,3-b]pyridin-3-yl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]chromeno[4,3-b]pyridin-5-one?
The IUPAC name of 9-methyl-3-[2-[3-[2-(9-methyl-5-oxochromeno[4,3-b]pyridin-3-yl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]chromeno[4,3-b]pyridin-5-one (CID 165149204) is 9-methyl-3-[2-[3-[2-(9-methyl-5-oxochromeno[4,3-b]pyridin-3-yl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]chromeno[4,3-b]pyridin-5-one.
What is the SMILES notation for 9-methyl-3-[2-[3-[2-(9-methyl-5-oxochromeno[4,3-b]pyridin-3-yl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]chromeno[4,3-b]pyridin-5-one?
The canonical SMILES for 9-methyl-3-[2-[3-[2-(9-methyl-5-oxochromeno[4,3-b]pyridin-3-yl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]chromeno[4,3-b]pyridin-5-one is Cc1ccc2oc(=O)c3cc(CCc4cc(CCc5cnc6c(c5)c(=O)oc5ccc(C)cc56)cc(B5OC(C)(C)C(C)(C)O5)c4)cnc3c2c1.
What is the InChIKey of 9-methyl-3-[2-[3-[2-(9-methyl-5-oxochromeno[4,3-b]pyridin-3-yl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]chromeno[4,3-b]pyridin-5-one?
The InChIKey is NJIINGJECSBNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39BN2O6/c1-24-7-13-35-31(15-24)37-33(39(46)48-35)20-28(22-44-37)11-9-26-17-27(19-30(18-26)43-50-41(3,4)42(5,6)51-43)10-12-29-21-34-38(45-23-29)32-16-25(2)8-14-36(32)49-40(34)47/h7-8,13-23H,9-12H2,1-6H3.
What are the key properties of 9-methyl-3-[2-[3-[2-(9-methyl-5-oxochromeno[4,3-b]pyridin-3-yl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]chromeno[4,3-b]pyridin-5-one?
9-methyl-3-[2-[3-[2-(9-methyl-5-oxochromeno[4,3-b]pyridin-3-yl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]chromeno[4,3-b]pyridin-5-one has a molecular weight of 678.59 g/mol, XLogP of 7.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-[2-[3-[2-(9-methyl-5-oxochromeno[4,3-b]pyridin-3-yl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]chromeno[4,3-b]pyridin-5-one is sourced from PubChem (CID 165149204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).