methyl 11-benzyl-13-[4-(dimethylamino)piperidin-1-yl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate

C25H28N6O2 — CID 118475006

IUPACmethyl 11-benzyl-13-[4-(dimethylamino)piperidin-1-yl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
SMILESCOC(=O)c1cnc2c(c1)[nH]c1nc(Cc3ccccc3)nc(N3CCC(N(C)C)CC3)c12
InChIInChI=1S/C25H28N6O2/c1-30(2)18-9-11-31(12-10-18)24-21-22-19(14-17(15-26-22)25(32)33-3)27-23(21)28-20(29-24)13-16-7-5-4-6-8-16/h4-8,14-15,18H,9-13H2,1-3H3,(H,27,28,29)
InChIKeyNWOKHFQMBYBEHK-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.41
Rot. Bonds5

About methyl 11-benzyl-13-[4-(dimethylamino)piperidin-1-yl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate

methyl 11-benzyl-13-[4-(dimethylamino)piperidin-1-yl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate (PubChem CID 118475006) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is methyl 11-benzyl-13-[4-(dimethylamino)piperidin-1-yl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate.

Molecular Properties

Compound Namemethyl 11-benzyl-13-[4-(dimethylamino)piperidin-1-yl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
PubChem CID118475006
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Namemethyl 11-benzyl-13-[4-(dimethylamino)piperidin-1-yl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
SMILESCOC(=O)c1cnc2c(c1)[nH]c1nc(Cc3ccccc3)nc(N3CCC(N(C)C)CC3)c12
InChIInChI=1S/C25H28N6O2/c1-30(2)18-9-11-31(12-10-18)24-21-22-19(14-17(15-26-22)25(32)33-3)27-23(21)28-20(29-24)13-16-7-5-4-6-8-16/h4-8,14-15,18H,9-13H2,1-3H3,(H,27,28,29)
InChIKeyNWOKHFQMBYBEHK-UHFFFAOYSA-N
XLogP3.41
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 11-benzyl-13-[4-(dimethylamino)piperidin-1-yl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 13-chloro-11-[(3-fluorophenyl)methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
CID 118471299
methyl 2-benzyl-4-(pyrrolidin-3-ylmethylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 156516650
methyl 2-benzyl-4-[ethyl(3-piperidin-1-ylpropyl)amino]-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 71714992
methyl 11-[(3-methoxyphenyl)methyl]-13-oxo-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylate
CID 136981378
methyl 2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidine-5-carboxylate
CID 167777879
methyl 3-ethyl-2,4-dioxo-1H-pyrido[3,2-d]pyrimidine-7-carboxylate
CID 168900268
methyl 5-amino-6-[4-(dimethylamino)piperidin-1-yl]pyridine-2-carboxylate
CID 114405514
4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-cyclohexylpiperazine-1-carboxamide
CID 42799948
methyl 2-benzyl-4-[[4-methyl-4-(methylamino)pentyl]amino]-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 130411893
methyl 6-[[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]methyl]pyridine-3-carboxylate
CID 59240637
methyl 2-benzyl-3H-benzimidazole-5-carboxylate
CID 4915686
methyl 2-benzyl-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate
CID 136953102

Frequently Asked Questions

What is the IUPAC name of methyl 11-benzyl-13-[4-(dimethylamino)piperidin-1-yl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate?
The IUPAC name of methyl 11-benzyl-13-[4-(dimethylamino)piperidin-1-yl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate (CID 118475006) is methyl 11-benzyl-13-[4-(dimethylamino)piperidin-1-yl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate.
What is the SMILES notation for methyl 11-benzyl-13-[4-(dimethylamino)piperidin-1-yl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate?
The canonical SMILES for methyl 11-benzyl-13-[4-(dimethylamino)piperidin-1-yl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate is COC(=O)c1cnc2c(c1)[nH]c1nc(Cc3ccccc3)nc(N3CCC(N(C)C)CC3)c12.
What is the InChIKey of methyl 11-benzyl-13-[4-(dimethylamino)piperidin-1-yl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate?
The InChIKey is NWOKHFQMBYBEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-30(2)18-9-11-31(12-10-18)24-21-22-19(14-17(15-26-22)25(32)33-3)27-23(21)28-20(29-24)13-16-7-5-4-6-8-16/h4-8,14-15,18H,9-13H2,1-3H3,(H,27,28,29).
What are the key properties of methyl 11-benzyl-13-[4-(dimethylamino)piperidin-1-yl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate?
methyl 11-benzyl-13-[4-(dimethylamino)piperidin-1-yl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate has a molecular weight of 444.54 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-benzyl-13-[4-(dimethylamino)piperidin-1-yl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate is sourced from PubChem (CID 118475006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).