1-[1-[13-[(3-chloro-4-methylphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazol-4-yl]ethanone

C23H21ClN8O — CID 58300645

IUPAC1-[1-[13-[(3-chloro-4-methylphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazol-4-yl]ethanone
SMILESCCn1ncc2c3c(NCc4ccc(C)c(Cl)c4)nnc(-n4cnc(C(C)=O)c4)c3cnc21
InChIInChI=1S/C23H21ClN8O/c1-4-32-22-17(10-28-32)20-16(9-26-22)23(31-11-19(14(3)33)27-12-31)30-29-21(20)25-8-15-6-5-13(2)18(24)7-15/h5-7,9-12H,4,8H2,1-3H3,(H,25,29)
InChIKeyYEYWVLHHFNPKQP-UHFFFAOYSA-N
MW460.93 g/mol
LogP4.36
Rot. Bonds6

About 1-[1-[13-[(3-chloro-4-methylphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazol-4-yl]ethanone

1-[1-[13-[(3-chloro-4-methylphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazol-4-yl]ethanone (PubChem CID 58300645) has the molecular formula C23H21ClN8O and a molecular weight of 460.93 g/mol. Its IUPAC name is 1-[1-[13-[(3-chloro-4-methylphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[13-[(3-chloro-4-methylphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazol-4-yl]ethanone
PubChem CID58300645
Molecular FormulaC23H21ClN8O
Molecular Weight460.93 g/mol
Exact Mass460.15
IUPAC Name1-[1-[13-[(3-chloro-4-methylphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazol-4-yl]ethanone
SMILESCCn1ncc2c3c(NCc4ccc(C)c(Cl)c4)nnc(-n4cnc(C(C)=O)c4)c3cnc21
InChIInChI=1S/C23H21ClN8O/c1-4-32-22-17(10-28-32)20-16(9-26-22)23(31-11-19(14(3)33)27-12-31)30-29-21(20)25-8-15-6-5-13(2)18(24)7-15/h5-7,9-12H,4,8H2,1-3H3,(H,25,29)
InChIKeyYEYWVLHHFNPKQP-UHFFFAOYSA-N
XLogP4.36
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.93
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[1-[13-[(3-chloro-4-methylphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazol-4-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[13-[(3-chloro-4-methylphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazol-4-yl]ethanone?
The IUPAC name of 1-[1-[13-[(3-chloro-4-methylphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazol-4-yl]ethanone (CID 58300645) is 1-[1-[13-[(3-chloro-4-methylphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-[13-[(3-chloro-4-methylphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazol-4-yl]ethanone?
The canonical SMILES for 1-[1-[13-[(3-chloro-4-methylphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazol-4-yl]ethanone is CCn1ncc2c3c(NCc4ccc(C)c(Cl)c4)nnc(-n4cnc(C(C)=O)c4)c3cnc21.
What is the InChIKey of 1-[1-[13-[(3-chloro-4-methylphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazol-4-yl]ethanone?
The InChIKey is YEYWVLHHFNPKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN8O/c1-4-32-22-17(10-28-32)20-16(9-26-22)23(31-11-19(14(3)33)27-12-31)30-29-21(20)25-8-15-6-5-13(2)18(24)7-15/h5-7,9-12H,4,8H2,1-3H3,(H,25,29).
What are the key properties of 1-[1-[13-[(3-chloro-4-methylphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazol-4-yl]ethanone?
1-[1-[13-[(3-chloro-4-methylphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazol-4-yl]ethanone has a molecular weight of 460.93 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[13-[(3-chloro-4-methylphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazol-4-yl]ethanone is sourced from PubChem (CID 58300645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).