tert-butyl (1R,5S)-3-[10-[3-[bis[(4-methoxyphenyl)methyl]amino]-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C65H79F2N9O5Si — CID 172588136

About tert-butyl (1R,5S)-3-[10-[3-[bis[(4-methoxyphenyl)methyl]amino]-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[10-[3-[bis[(4-methoxyphenyl)methyl]amino]-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 172588136) has the molecular formula C65H79F2N9O5Si and a molecular weight of 1132.49 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[10-[3-[bis[(4-methoxyphenyl)methyl]amino]-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,5S)-3-[10-[3-[bis[(4-methoxyphenyl)methyl]amino]-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 172588136
• Molecular Formula: C65H79F2N9O5Si
• Molecular Weight: 1132.49 g/mol
• Exact Mass: 1131.59
• IUPAC Name: tert-butyl (1R,5S)-3-[10-[3-[bis[(4-methoxyphenyl)methyl]amino]-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc3ccc(F)c(C#C[Si](C(C)C)(C(C)C)C(C)C)c3c(-c3nccc4c5c(N6C[C@H]7CC[C@@H](C6)N7C(=O)OC(C)(C)C)nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5n(C)c34)n2)cc1
• InChI: InChI=1S/C65H79F2N9O5Si/c1-40(2)82(41(3)4,42(5)6)31-27-51-53(67)25-18-45-32-54(73(34-43-14-21-49(78-11)22-15-43)35-44-16-23-50(79-12)24-17-44)69-57(55(45)51)58-59-52(26-29-68-58)56-60(72(59)10)70-62(80-39-65-28-13-30-75(65)36-46(66)33-65)71-61(56)74-37-47-19-20-48(38-74)76(47)63(77)81-64(7,8)9/h14-18,21-26,29,32,40-42,46-48H,13,19-20,28,30,33-39H2,1-12H3/t46-,47-,48+,65+/m1/s1
• InChIKey: ZBVGQNNEBDIUTA-JLCQTFDCSA-N
• XLogP: 13.21
• TPSA: 123.44 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.49
LogP ≤ 5	13.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[10-[3-[bis[(4-methoxyphenyl)methyl]amino]-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1R,5S)-3-[10-[3-[bis[(4-methoxyphenyl)methyl]amino]-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 172588136) is tert-butyl (1R,5S)-3-[10-[3-[bis[(4-methoxyphenyl)methyl]amino]-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1R,5S)-3-[10-[3-[bis[(4-methoxyphenyl)methyl]amino]-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1R,5S)-3-[10-[3-[bis[(4-methoxyphenyl)methyl]amino]-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc3ccc(F)c(C#C[Si](C(C)C)(C(C)C)C(C)C)c3c(-c3nccc4c5c(N6C[C@H]7CC[C@@H](C6)N7C(=O)OC(C)(C)C)nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5n(C)c34)n2)cc1.

What is the InChIKey of tert-butyl (1R,5S)-3-[10-[3-[bis[(4-methoxyphenyl)methyl]amino]-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is ZBVGQNNEBDIUTA-JLCQTFDCSA-N. The full InChI is InChI=1S/C65H79F2N9O5Si/c1-40(2)82(41(3)4,42(5)6)31-27-51-53(67)25-18-45-32-54(73(34-43-14-21-49(78-11)22-15-43)35-44-16-23-50(79-12)24-17-44)69-57(55(45)51)58-59-52(26-29-68-58)56-60(72(59)10)70-62(80-39-65-28-13-30-75(65)36-46(66)33-65)71-61(56)74-37-47-19-20-48(38-74)76(47)63(77)81-64(7,8)9/h14-18,21-26,29,32,40-42,46-48H,13,19-20,28,30,33-39H2,1-12H3/t46-,47-,48+,65+/m1/s1.

What are the key properties of tert-butyl (1R,5S)-3-[10-[3-[bis[(4-methoxyphenyl)methyl]amino]-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1R,5S)-3-[10-[3-[bis[(4-methoxyphenyl)methyl]amino]-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 1132.49 g/mol, XLogP of 13.21, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5S)-3-[10-[3-[bis[(4-methoxyphenyl)methyl]amino]-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 172588136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).