1-[13-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]-N-methylimidazole-4-carboxamide

C26H29ClN10O2 — CID 20703347

About 1-[13-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]-N-methylimidazole-4-carboxamide

1-[13-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]-N-methylimidazole-4-carboxamide (PubChem CID 20703347) has the molecular formula C26H29ClN10O2 and a molecular weight of 549.04 g/mol. Its IUPAC name is 1-[13-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]-N-methylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[13-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]-N-methylimidazole-4-carboxamide
• PubChem CID: 20703347
• Molecular Formula: C26H29ClN10O2
• Molecular Weight: 549.04 g/mol
• Exact Mass: 548.22
• IUPAC Name: 1-[13-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]-N-methylimidazole-4-carboxamide
• SMILES: CCn1ncc2c3c(NCc4ccc(OCCN(C)C)c(Cl)c4)nnc(-n4cnc(C(=O)NC)c4)c3cnc21
• InChI: InChI=1S/C26H29ClN10O2/c1-5-37-24-18(13-32-37)22-17(12-30-24)25(36-14-20(31-15-36)26(38)28-2)34-33-23(22)29-11-16-6-7-21(19(27)10-16)39-9-8-35(3)4/h6-7,10,12-15H,5,8-9,11H2,1-4H3,(H,28,38)(H,29,33)
• InChIKey: PGKIQFSJVQJNPR-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 127.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.04
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[13-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]-N-methylimidazole-4-carboxamide?

The IUPAC name of 1-[13-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]-N-methylimidazole-4-carboxamide (CID 20703347) is 1-[13-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]-N-methylimidazole-4-carboxamide.

What is the SMILES notation for 1-[13-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]-N-methylimidazole-4-carboxamide?

The canonical SMILES for 1-[13-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]-N-methylimidazole-4-carboxamide is CCn1ncc2c3c(NCc4ccc(OCCN(C)C)c(Cl)c4)nnc(-n4cnc(C(=O)NC)c4)c3cnc21.

What is the InChIKey of 1-[13-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]-N-methylimidazole-4-carboxamide?

The InChIKey is PGKIQFSJVQJNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN10O2/c1-5-37-24-18(13-32-37)22-17(12-30-24)25(36-14-20(31-15-36)26(38)28-2)34-33-23(22)29-11-16-6-7-21(19(27)10-16)39-9-8-35(3)4/h6-7,10,12-15H,5,8-9,11H2,1-4H3,(H,28,38)(H,29,33).

What are the key properties of 1-[13-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]-N-methylimidazole-4-carboxamide?

1-[13-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]-N-methylimidazole-4-carboxamide has a molecular weight of 549.04 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[13-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]-N-methylimidazole-4-carboxamide is sourced from PubChem (CID 20703347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).