2-methoxy-1-[6-(oxan-4-yl)-9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

C29H36N6O4 — CID 110064549

IUPAC2-methoxy-1-[6-(oxan-4-yl)-9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
SMILESCOCC(=O)N1CCCN(C2CCOCC2)CCN(C(=O)c2ccc(-c3ncn[nH]3)cc2)Cc2ccccc21
InChIInChI=1S/C29H36N6O4/c1-38-20-27(36)35-14-4-13-33(25-11-17-39-18-12-25)15-16-34(19-24-5-2-3-6-26(24)35)29(37)23-9-7-22(8-10-23)28-30-21-31-32-28/h2-3,5-10,21,25H,4,11-20H2,1H3,(H,30,31,32)
InChIKeyLQCXMRXBLXXTDU-UHFFFAOYSA-N
MW532.65 g/mol
LogP2.98
Rot. Bonds5

About 2-methoxy-1-[6-(oxan-4-yl)-9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

2-methoxy-1-[6-(oxan-4-yl)-9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (PubChem CID 110064549) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is 2-methoxy-1-[6-(oxan-4-yl)-9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[6-(oxan-4-yl)-9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
PubChem CID110064549
Molecular FormulaC29H36N6O4
Molecular Weight532.65 g/mol
Exact Mass532.28
IUPAC Name2-methoxy-1-[6-(oxan-4-yl)-9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
SMILESCOCC(=O)N1CCCN(C2CCOCC2)CCN(C(=O)c2ccc(-c3ncn[nH]3)cc2)Cc2ccccc21
InChIInChI=1S/C29H36N6O4/c1-38-20-27(36)35-14-4-13-33(25-11-17-39-18-12-25)15-16-34(19-24-5-2-3-6-26(24)35)29(37)23-9-7-22(8-10-23)28-30-21-31-32-28/h2-3,5-10,21,25H,4,11-20H2,1H3,(H,30,31,32)
InChIKeyLQCXMRXBLXXTDU-UHFFFAOYSA-N
XLogP2.98
TPSA103.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methoxy-1-[6-(oxan-4-yl)-9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone with MolForge

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Related Compounds

2-methoxy-1-[11-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 133068394
2-methoxy-1-[9-[2-(4-methoxyphenyl)sulfonylacetyl]-6-(oxan-4-yl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133071649
1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone
CID 110073443
1-[6-[(3-methoxyphenyl)methyl]-9-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133080378
2-methoxy-1-[11-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 133068448
1-[9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone
CID 133073158
2-methoxy-1-[11-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 133070081
1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(3-fluorophenoxy)propan-1-one
CID 110073427
1-[2-(2-methoxyacetyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]butan-1-one
CID 110063972
1-[9-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone
CID 133068606
1-[9-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone
CID 133070499
(4-methoxy-4-phenylpiperidin-1-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 162636120

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[6-(oxan-4-yl)-9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The IUPAC name of 2-methoxy-1-[6-(oxan-4-yl)-9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (CID 110064549) is 2-methoxy-1-[6-(oxan-4-yl)-9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[6-(oxan-4-yl)-9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[6-(oxan-4-yl)-9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is COCC(=O)N1CCCN(C2CCOCC2)CCN(C(=O)c2ccc(-c3ncn[nH]3)cc2)Cc2ccccc21.
What is the InChIKey of 2-methoxy-1-[6-(oxan-4-yl)-9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The InChIKey is LQCXMRXBLXXTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O4/c1-38-20-27(36)35-14-4-13-33(25-11-17-39-18-12-25)15-16-34(19-24-5-2-3-6-26(24)35)29(37)23-9-7-22(8-10-23)28-30-21-31-32-28/h2-3,5-10,21,25H,4,11-20H2,1H3,(H,30,31,32).
What are the key properties of 2-methoxy-1-[6-(oxan-4-yl)-9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
2-methoxy-1-[6-(oxan-4-yl)-9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone has a molecular weight of 532.65 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[6-(oxan-4-yl)-9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is sourced from PubChem (CID 110064549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).