methyl 1-[10-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl]imidazole-4-carboxylate

C23H21ClN8O3 — CID 20703340

About methyl 1-[10-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl]imidazole-4-carboxylate

methyl 1-[10-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl]imidazole-4-carboxylate (PubChem CID 20703340) has the molecular formula C23H21ClN8O3 and a molecular weight of 492.93 g/mol. Its IUPAC name is methyl 1-[10-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[10-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl]imidazole-4-carboxylate
• PubChem CID: 20703340
• Molecular Formula: C23H21ClN8O3
• Molecular Weight: 492.93 g/mol
• Exact Mass: 492.14
• IUPAC Name: methyl 1-[10-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl]imidazole-4-carboxylate
• SMILES: CCn1ncc2c3c(-n4cnc(C(=O)OC)c4)nnc(NCc4ccc(OC)c(Cl)c4)c3cnc21
• InChI: InChI=1S/C23H21ClN8O3/c1-4-32-21-15(10-28-32)19-14(9-26-21)20(25-8-13-5-6-18(34-2)16(24)7-13)29-30-22(19)31-11-17(27-12-31)23(33)35-3/h5-7,9-12H,4,8H2,1-3H3,(H,25,29)
• InChIKey: QMVHSHCRNCIKGZ-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 121.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.93
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 1-[10-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl]imidazole-4-carboxylate?

The IUPAC name of methyl 1-[10-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl]imidazole-4-carboxylate (CID 20703340) is methyl 1-[10-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl]imidazole-4-carboxylate.

What is the SMILES notation for methyl 1-[10-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl]imidazole-4-carboxylate?

The canonical SMILES for methyl 1-[10-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl]imidazole-4-carboxylate is CCn1ncc2c3c(-n4cnc(C(=O)OC)c4)nnc(NCc4ccc(OC)c(Cl)c4)c3cnc21.

What is the InChIKey of methyl 1-[10-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl]imidazole-4-carboxylate?

The InChIKey is QMVHSHCRNCIKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN8O3/c1-4-32-21-15(10-28-32)19-14(9-26-21)20(25-8-13-5-6-18(34-2)16(24)7-13)29-30-22(19)31-11-17(27-12-31)23(33)35-3/h5-7,9-12H,4,8H2,1-3H3,(H,25,29).

What are the key properties of methyl 1-[10-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl]imidazole-4-carboxylate?

methyl 1-[10-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl]imidazole-4-carboxylate has a molecular weight of 492.93 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[10-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl]imidazole-4-carboxylate is sourced from PubChem (CID 20703340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).