6-[6-chloro-13-[2-[2-[(4-methoxyphenyl)methylamino]-3-pyridinyl]propan-2-yl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C49H47ClF3N7O4 — CID 174189645

About 6-[6-chloro-13-[2-[2-[(4-methoxyphenyl)methylamino]-3-pyridinyl]propan-2-yl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-[6-chloro-13-[2-[2-[(4-methoxyphenyl)methylamino]-3-pyridinyl]propan-2-yl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 174189645) has the molecular formula C49H47ClF3N7O4 and a molecular weight of 890.41 g/mol. Its IUPAC name is 6-[6-chloro-13-[2-[2-[(4-methoxyphenyl)methylamino]-3-pyridinyl]propan-2-yl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[6-chloro-13-[2-[2-[(4-methoxyphenyl)methylamino]-3-pyridinyl]propan-2-yl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 174189645
• Molecular Formula: C49H47ClF3N7O4
• Molecular Weight: 890.41 g/mol
• Exact Mass: 889.33
• IUPAC Name: 6-[6-chloro-13-[2-[2-[(4-methoxyphenyl)methylamino]-3-pyridinyl]propan-2-yl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• SMILES: COc1ccc(CNc2ncccc2C(C)(C)N2C=COc3cc(-c4nc(N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)cc(C)c4C(F)(F)F)c(Cl)c4c3C2=NCN4)cc1
• InChI: InChI=1S/C49H47ClF3N7O4/c1-30-24-40(59(27-32-11-17-35(62-5)18-12-32)28-33-13-19-36(63-6)20-14-33)58-44(42(30)49(51,52)53)37-25-39-41-45(43(37)50)56-29-57-47(41)60(22-23-64-39)48(2,3)38-8-7-21-54-46(38)55-26-31-9-15-34(61-4)16-10-31/h7-25,56H,26-29H2,1-6H3,(H,54,55)
• InChIKey: XOLQLATZMRLKQG-UHFFFAOYSA-N
• XLogP: 11.20
• TPSA: 105.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.41
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[6-chloro-13-[2-[2-[(4-methoxyphenyl)methylamino]-3-pyridinyl]propan-2-yl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 6-[6-chloro-13-[2-[2-[(4-methoxyphenyl)methylamino]-3-pyridinyl]propan-2-yl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 174189645) is 6-[6-chloro-13-[2-[2-[(4-methoxyphenyl)methylamino]-3-pyridinyl]propan-2-yl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 6-[6-chloro-13-[2-[2-[(4-methoxyphenyl)methylamino]-3-pyridinyl]propan-2-yl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 6-[6-chloro-13-[2-[2-[(4-methoxyphenyl)methylamino]-3-pyridinyl]propan-2-yl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is COc1ccc(CNc2ncccc2C(C)(C)N2C=COc3cc(-c4nc(N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)cc(C)c4C(F)(F)F)c(Cl)c4c3C2=NCN4)cc1.

What is the InChIKey of 6-[6-chloro-13-[2-[2-[(4-methoxyphenyl)methylamino]-3-pyridinyl]propan-2-yl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is XOLQLATZMRLKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H47ClF3N7O4/c1-30-24-40(59(27-32-11-17-35(62-5)18-12-32)28-33-13-19-36(63-6)20-14-33)58-44(42(30)49(51,52)53)37-25-39-41-45(43(37)50)56-29-57-47(41)60(22-23-64-39)48(2,3)38-8-7-21-54-46(38)55-26-31-9-15-34(61-4)16-10-31/h7-25,56H,26-29H2,1-6H3,(H,54,55).

What are the key properties of 6-[6-chloro-13-[2-[2-[(4-methoxyphenyl)methylamino]-3-pyridinyl]propan-2-yl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

6-[6-chloro-13-[2-[2-[(4-methoxyphenyl)methylamino]-3-pyridinyl]propan-2-yl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 890.41 g/mol, XLogP of 11.20, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-chloro-13-[2-[2-[(4-methoxyphenyl)methylamino]-3-pyridinyl]propan-2-yl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 174189645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).