methyl 13-[3-[3-aminopropyl(methyl)amino]propylamino]-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

C25H30FN7O2 — CID 118475007

IUPACmethyl 13-[3-[3-aminopropyl(methyl)amino]propylamino]-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
SMILESCOC(=O)c1cnc2c(c1)[nH]c1nc(Cc3cccc(F)c3)nc(NCCCN(C)CCCN)c12
InChIInChI=1S/C25H30FN7O2/c1-33(10-4-8-27)11-5-9-28-23-21-22-19(14-17(15-29-22)25(34)35-2)30-24(21)32-20(31-23)13-16-6-3-7-18(26)12-16/h3,6-7,12,14-15H,4-5,8-11,13,27H2,1-2H3,(H2,28,30,31,32)
InChIKeyRIILVKIETCJUDX-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.11
Rot. Bonds11

About methyl 13-[3-[3-aminopropyl(methyl)amino]propylamino]-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

methyl 13-[3-[3-aminopropyl(methyl)amino]propylamino]-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 (PubChem CID 118475007) has the molecular formula C25H30FN7O2 and a molecular weight of 479.56 g/mol. Its IUPAC name is methyl 13-[3-[3-aminopropyl(methyl)amino]propylamino]-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.

Molecular Properties

Compound Namemethyl 13-[3-[3-aminopropyl(methyl)amino]propylamino]-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
PubChem CID118475007
Molecular FormulaC25H30FN7O2
Molecular Weight479.56 g/mol
Exact Mass479.24
IUPAC Namemethyl 13-[3-[3-aminopropyl(methyl)amino]propylamino]-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
SMILESCOC(=O)c1cnc2c(c1)[nH]c1nc(Cc3cccc(F)c3)nc(NCCCN(C)CCCN)c12
InChIInChI=1S/C25H30FN7O2/c1-33(10-4-8-27)11-5-9-28-23-21-22-19(14-17(15-29-22)25(34)35-2)30-24(21)32-20(31-23)13-16-6-3-7-18(26)12-16/h3,6-7,12,14-15H,4-5,8-11,13,27H2,1-2H3,(H2,28,30,31,32)
InChIKeyRIILVKIETCJUDX-UHFFFAOYSA-N
XLogP3.11
TPSA122.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 13-[3-[3-aminopropyl(methyl)amino]propylamino]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 13-[3-[3-aminopropyl(methyl)amino]propylamino]-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?
The IUPAC name of methyl 13-[3-[3-aminopropyl(methyl)amino]propylamino]-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 118475007) is methyl 13-[3-[3-aminopropyl(methyl)amino]propylamino]-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.
What is the SMILES notation for methyl 13-[3-[3-aminopropyl(methyl)amino]propylamino]-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?
The canonical SMILES for methyl 13-[3-[3-aminopropyl(methyl)amino]propylamino]-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 is COC(=O)c1cnc2c(c1)[nH]c1nc(Cc3cccc(F)c3)nc(NCCCN(C)CCCN)c12.
What is the InChIKey of methyl 13-[3-[3-aminopropyl(methyl)amino]propylamino]-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?
The InChIKey is RIILVKIETCJUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7O2/c1-33(10-4-8-27)11-5-9-28-23-21-22-19(14-17(15-29-22)25(34)35-2)30-24(21)32-20(31-23)13-16-6-3-7-18(26)12-16/h3,6-7,12,14-15H,4-5,8-11,13,27H2,1-2H3,(H2,28,30,31,32).
What are the key properties of methyl 13-[3-[3-aminopropyl(methyl)amino]propylamino]-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?
methyl 13-[3-[3-aminopropyl(methyl)amino]propylamino]-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 has a molecular weight of 479.56 g/mol, XLogP of 3.11, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-[3-[3-aminopropyl(methyl)amino]propylamino]-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 is sourced from PubChem (CID 118475007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).