(1R)-4-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-5-methyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-8-one

C24H28N4O3 — CID 135154834

IUPAC(1R)-4-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-5-methyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-8-one
SMILESCc1cc2c(nc1N1CCC(Oc3ccc4c(c3)COC4)CC1)[C@H]1CNCCN1C2=O
InChIInChI=1S/C24H28N4O3/c1-15-10-20-22(21-12-25-6-9-28(21)24(20)29)26-23(15)27-7-4-18(5-8-27)31-19-3-2-16-13-30-14-17(16)11-19/h2-3,10-11,18,21,25H,4-9,12-14H2,1H3/t21-/m1/s1
InChIKeyJJMIZCYQKRZEDK-OAQYLSRUSA-N
MW420.51 g/mol
LogP2.57
Rot. Bonds3

About (1R)-4-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-5-methyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-8-one

(1R)-4-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-5-methyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-8-one (PubChem CID 135154834) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is (1R)-4-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-5-methyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-8-one.

Molecular Properties

Compound Name(1R)-4-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-5-methyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-8-one
PubChem CID135154834
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name(1R)-4-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-5-methyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-8-one
SMILESCc1cc2c(nc1N1CCC(Oc3ccc4c(c3)COC4)CC1)[C@H]1CNCCN1C2=O
InChIInChI=1S/C24H28N4O3/c1-15-10-20-22(21-12-25-6-9-28(21)24(20)29)26-23(15)27-7-4-18(5-8-27)31-19-3-2-16-13-30-14-17(16)11-19/h2-3,10-11,18,21,25H,4-9,12-14H2,1H3/t21-/m1/s1
InChIKeyJJMIZCYQKRZEDK-OAQYLSRUSA-N
XLogP2.57
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R)-4-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-5-methyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R)-4-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-5-methyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-8-one?
The IUPAC name of (1R)-4-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-5-methyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-8-one (CID 135154834) is (1R)-4-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-5-methyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-8-one.
What is the SMILES notation for (1R)-4-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-5-methyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-8-one?
The canonical SMILES for (1R)-4-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-5-methyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-8-one is Cc1cc2c(nc1N1CCC(Oc3ccc4c(c3)COC4)CC1)[C@H]1CNCCN1C2=O.
What is the InChIKey of (1R)-4-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-5-methyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-8-one?
The InChIKey is JJMIZCYQKRZEDK-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-15-10-20-22(21-12-25-6-9-28(21)24(20)29)26-23(15)27-7-4-18(5-8-27)31-19-3-2-16-13-30-14-17(16)11-19/h2-3,10-11,18,21,25H,4-9,12-14H2,1H3/t21-/m1/s1.
What are the key properties of (1R)-4-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-5-methyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-8-one?
(1R)-4-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-5-methyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-8-one has a molecular weight of 420.51 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-5-methyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-8-one is sourced from PubChem (CID 135154834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).