6-methyl-10-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one

C26H22N4O3 — CID 91638962

IUPAC6-methyl-10-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
SMILESCc1c(=O)ccc2c1oc1c(-c3cc4ccccc4n(CC(C)C)c3=O)c3c[nH][nH]c3nc12
InChIInChI=1S/C26H22N4O3/c1-13(2)12-30-19-7-5-4-6-15(19)10-17(26(30)32)21-18-11-27-29-25(18)28-22-16-8-9-20(31)14(3)23(16)33-24(21)22/h4-11,13H,12H2,1-3H3,(H2,27,28,29)
InChIKeyDUJYOUGXOFBXPR-UHFFFAOYSA-N
MW438.49 g/mol
LogP5.10
Rot. Bonds3

About 6-methyl-10-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one

6-methyl-10-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one (PubChem CID 91638962) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 6-methyl-10-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one.

Molecular Properties

Compound Name6-methyl-10-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
PubChem CID91638962
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name6-methyl-10-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
SMILESCc1c(=O)ccc2c1oc1c(-c3cc4ccccc4n(CC(C)C)c3=O)c3c[nH][nH]c3nc12
InChIInChI=1S/C26H22N4O3/c1-13(2)12-30-19-7-5-4-6-15(19)10-17(26(30)32)21-18-11-27-29-25(18)28-22-16-8-9-20(31)14(3)23(16)33-24(21)22/h4-11,13H,12H2,1-3H3,(H2,27,28,29)
InChIKeyDUJYOUGXOFBXPR-UHFFFAOYSA-N
XLogP5.10
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-methyl-10-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-10-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one?
The IUPAC name of 6-methyl-10-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one (CID 91638962) is 6-methyl-10-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one.
What is the SMILES notation for 6-methyl-10-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one?
The canonical SMILES for 6-methyl-10-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one is Cc1c(=O)ccc2c1oc1c(-c3cc4ccccc4n(CC(C)C)c3=O)c3c[nH][nH]c3nc12.
What is the InChIKey of 6-methyl-10-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one?
The InChIKey is DUJYOUGXOFBXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-13(2)12-30-19-7-5-4-6-15(19)10-17(26(30)32)21-18-11-27-29-25(18)28-22-16-8-9-20(31)14(3)23(16)33-24(21)22/h4-11,13H,12H2,1-3H3,(H2,27,28,29).
What are the key properties of 6-methyl-10-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one?
6-methyl-10-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one has a molecular weight of 438.49 g/mol, XLogP of 5.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-10-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one is sourced from PubChem (CID 91638962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).