tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-(2-oxabicyclo[2.1.1]hexan-4-ylmethoxy)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]-2H-pyridin-3-yl]-N-methylcarbamate

C51H55ClF3N7O7 — CID 170649732

About tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-(2-oxabicyclo[2.1.1]hexan-4-ylmethoxy)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]-2H-pyridin-3-yl]-N-methylcarbamate

tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-(2-oxabicyclo[2.1.1]hexan-4-ylmethoxy)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]-2H-pyridin-3-yl]-N-methylcarbamate (PubChem CID 170649732) has the molecular formula C51H55ClF3N7O7 and a molecular weight of 970.49 g/mol. Its IUPAC name is tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-(2-oxabicyclo[2.1.1]hexan-4-ylmethoxy)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]-2H-pyridin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-(2-oxabicyclo[2.1.1]hexan-4-ylmethoxy)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]-2H-pyridin-3-yl]-N-methylcarbamate
• PubChem CID: 170649732
• Molecular Formula: C51H55ClF3N7O7
• Molecular Weight: 970.49 g/mol
• Exact Mass: 969.38
• IUPAC Name: tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-(2-oxabicyclo[2.1.1]hexan-4-ylmethoxy)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]-2H-pyridin-3-yl]-N-methylcarbamate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3cc4nc(OCC56COC(C5)C6)nc5c4c(c3Cl)OCCN5CC3(N(C)C(=O)OC(C)(C)C)C=CC=NC3)n2)cc1
• InChI: InChI=1S/C51H55ClF3N7O7/c1-31-21-39(62(25-32-9-13-34(64-6)14-10-32)26-33-11-15-35(65-7)16-12-33)58-43(41(31)51(53,54)55)37-22-38-40-44(42(37)52)66-20-19-61(45(40)59-46(57-38)68-30-49-23-36(24-49)67-29-49)28-50(17-8-18-56-27-50)60(5)47(63)69-48(2,3)4/h8-18,21-22,36H,19-20,23-30H2,1-7H3
• InChIKey: HAWPSPMVQZCLGD-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 133.20 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.49
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-(2-oxabicyclo[2.1.1]hexan-4-ylmethoxy)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]-2H-pyridin-3-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-(2-oxabicyclo[2.1.1]hexan-4-ylmethoxy)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]-2H-pyridin-3-yl]-N-methylcarbamate (CID 170649732) is tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-(2-oxabicyclo[2.1.1]hexan-4-ylmethoxy)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]-2H-pyridin-3-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-(2-oxabicyclo[2.1.1]hexan-4-ylmethoxy)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]-2H-pyridin-3-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-(2-oxabicyclo[2.1.1]hexan-4-ylmethoxy)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]-2H-pyridin-3-yl]-N-methylcarbamate is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3cc4nc(OCC56COC(C5)C6)nc5c4c(c3Cl)OCCN5CC3(N(C)C(=O)OC(C)(C)C)C=CC=NC3)n2)cc1.

What is the InChIKey of tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-(2-oxabicyclo[2.1.1]hexan-4-ylmethoxy)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]-2H-pyridin-3-yl]-N-methylcarbamate?

The InChIKey is HAWPSPMVQZCLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H55ClF3N7O7/c1-31-21-39(62(25-32-9-13-34(64-6)14-10-32)26-33-11-15-35(65-7)16-12-33)58-43(41(31)51(53,54)55)37-22-38-40-44(42(37)52)66-20-19-61(45(40)59-46(57-38)68-30-49-23-36(24-49)67-29-49)28-50(17-8-18-56-27-50)60(5)47(63)69-48(2,3)4/h8-18,21-22,36H,19-20,23-30H2,1-7H3.

What are the key properties of tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-(2-oxabicyclo[2.1.1]hexan-4-ylmethoxy)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]-2H-pyridin-3-yl]-N-methylcarbamate?

tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-(2-oxabicyclo[2.1.1]hexan-4-ylmethoxy)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]-2H-pyridin-3-yl]-N-methylcarbamate has a molecular weight of 970.49 g/mol, XLogP of 9.90, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-(2-oxabicyclo[2.1.1]hexan-4-ylmethoxy)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]-2H-pyridin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 170649732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).