3-methoxy-4-[[(10R)-8-methyl-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

C26H34N6O3 — CID 146037609

IUPAC3-methoxy-4-[[(10R)-8-methyl-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ccc2c(n1)N1CCCC[C@@H]1C(=O)N2C
InChIInChI=1S/C26H34N6O3/c1-30-14-11-18(12-15-30)27-25(33)17-7-8-19(22(16-17)35-3)28-23-10-9-20-24(29-23)32-13-5-4-6-21(32)26(34)31(20)2/h7-10,16,18,21H,4-6,11-15H2,1-3H3,(H,27,33)(H,28,29)/t21-/m1/s1
InChIKeyAVGGLPRMVXANOV-OAQYLSRUSA-N
MW478.60 g/mol
LogP2.99
Rot. Bonds5

About 3-methoxy-4-[[(10R)-8-methyl-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

3-methoxy-4-[[(10R)-8-methyl-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 146037609) has the molecular formula C26H34N6O3 and a molecular weight of 478.60 g/mol. Its IUPAC name is 3-methoxy-4-[[(10R)-8-methyl-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name3-methoxy-4-[[(10R)-8-methyl-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID146037609
Molecular FormulaC26H34N6O3
Molecular Weight478.60 g/mol
Exact Mass478.27
IUPAC Name3-methoxy-4-[[(10R)-8-methyl-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ccc2c(n1)N1CCCC[C@@H]1C(=O)N2C
InChIInChI=1S/C26H34N6O3/c1-30-14-11-18(12-15-30)27-25(33)17-7-8-19(22(16-17)35-3)28-23-10-9-20-24(29-23)32-13-5-4-6-21(32)26(34)31(20)2/h7-10,16,18,21H,4-6,11-15H2,1-3H3,(H,27,33)(H,28,29)/t21-/m1/s1
InChIKeyAVGGLPRMVXANOV-OAQYLSRUSA-N
XLogP2.99
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[(10R)-8-methyl-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 3-methoxy-4-[[(10R)-8-methyl-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (CID 146037609) is 3-methoxy-4-[[(10R)-8-methyl-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 3-methoxy-4-[[(10R)-8-methyl-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 3-methoxy-4-[[(10R)-8-methyl-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ccc2c(n1)N1CCCC[C@@H]1C(=O)N2C.
What is the InChIKey of 3-methoxy-4-[[(10R)-8-methyl-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is AVGGLPRMVXANOV-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H34N6O3/c1-30-14-11-18(12-15-30)27-25(33)17-7-8-19(22(16-17)35-3)28-23-10-9-20-24(29-23)32-13-5-4-6-21(32)26(34)31(20)2/h7-10,16,18,21H,4-6,11-15H2,1-3H3,(H,27,33)(H,28,29)/t21-/m1/s1.
What are the key properties of 3-methoxy-4-[[(10R)-8-methyl-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
3-methoxy-4-[[(10R)-8-methyl-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 478.60 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[(10R)-8-methyl-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 146037609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).