tert-butyl N-[4-[6-chloro-4-[8-[3-[[(3Z)-9-ethyl-2-formyl-3-[(2Z)-3-formyl-2-(1-methoxypropan-2-ylidene)pentylidene]-1H-pyrrolo[3,4-b]quinolin-7-yl]oxy]-2-methylidenebutanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate

C65H70ClF2N9O8S — CID 178153282

About tert-butyl N-[4-[6-chloro-4-[8-[3-[[(3Z)-9-ethyl-2-formyl-3-[(2Z)-3-formyl-2-(1-methoxypropan-2-ylidene)pentylidene]-1H-pyrrolo[3,4-b]quinolin-7-yl]oxy]-2-methylidenebutanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate

tert-butyl N-[4-[6-chloro-4-[8-[3-[[(3Z)-9-ethyl-2-formyl-3-[(2Z)-3-formyl-2-(1-methoxypropan-2-ylidene)pentylidene]-1H-pyrrolo[3,4-b]quinolin-7-yl]oxy]-2-methylidenebutanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate (PubChem CID 178153282) has the molecular formula C65H70ClF2N9O8S and a molecular weight of 1210.85 g/mol. Its IUPAC name is tert-butyl N-[4-[6-chloro-4-[8-[3-[[(3Z)-9-ethyl-2-formyl-3-[(2Z)-3-formyl-2-(1-methoxypropan-2-ylidene)pentylidene]-1H-pyrrolo[3,4-b]quinolin-7-yl]oxy]-2-methylidenebutanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[6-chloro-4-[8-[3-[[(3Z)-9-ethyl-2-formyl-3-[(2Z)-3-formyl-2-(1-methoxypropan-2-ylidene)pentylidene]-1H-pyrrolo[3,4-b]quinolin-7-yl]oxy]-2-methylidenebutanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate
• PubChem CID: 178153282
• Molecular Formula: C65H70ClF2N9O8S
• Molecular Weight: 1210.85 g/mol
• Exact Mass: 1209.47
• IUPAC Name: tert-butyl N-[4-[6-chloro-4-[8-[3-[[(3Z)-9-ethyl-2-formyl-3-[(2Z)-3-formyl-2-(1-methoxypropan-2-ylidene)pentylidene]-1H-pyrrolo[3,4-b]quinolin-7-yl]oxy]-2-methylidenebutanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate
• SMILES: C=C(C(=O)N1C2CCC1CN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4ccc(F)c5sc(NC(=O)OC(C)(C)C)c(C#N)c45)c(Cl)cc13)C2)C(C)Oc1ccc2nc3c(c(CC)c2c1)CN(C=O)/C3=C\C(=C(/C)COC)C(C=O)CC
• InChI: InChI=1S/C65H70ClF2N9O8S/c1-10-38(31-78)44(35(3)32-82-9)26-52-56-48(30-75(52)34-79)42(11-2)45-24-41(16-19-51(45)70-56)84-37(5)36(4)61(80)77-39-14-15-40(77)29-74(28-39)59-46-25-49(66)54(55(68)57(46)71-62(72-59)83-33-65-20-12-22-76(65)23-13-21-65)43-17-18-50(67)58-53(43)47(27-69)60(86-58)73-63(81)85-64(6,7)8/h16-19,24-26,31,34,37-40H,4,10-15,20-23,28-30,32-33H2,1-3,5-9H3,(H,73,81)/b44-35-,52-26-
• InChIKey: RMLYZAZNPXOSGB-NYYCVNNSSA-N
• XLogP: 12.48
• TPSA: 192.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1210.85
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[6-chloro-4-[8-[3-[[(3Z)-9-ethyl-2-formyl-3-[(2Z)-3-formyl-2-(1-methoxypropan-2-ylidene)pentylidene]-1H-pyrrolo[3,4-b]quinolin-7-yl]oxy]-2-methylidenebutanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[6-chloro-4-[8-[3-[[(3Z)-9-ethyl-2-formyl-3-[(2Z)-3-formyl-2-(1-methoxypropan-2-ylidene)pentylidene]-1H-pyrrolo[3,4-b]quinolin-7-yl]oxy]-2-methylidenebutanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate (CID 178153282) is tert-butyl N-[4-[6-chloro-4-[8-[3-[[(3Z)-9-ethyl-2-formyl-3-[(2Z)-3-formyl-2-(1-methoxypropan-2-ylidene)pentylidene]-1H-pyrrolo[3,4-b]quinolin-7-yl]oxy]-2-methylidenebutanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[6-chloro-4-[8-[3-[[(3Z)-9-ethyl-2-formyl-3-[(2Z)-3-formyl-2-(1-methoxypropan-2-ylidene)pentylidene]-1H-pyrrolo[3,4-b]quinolin-7-yl]oxy]-2-methylidenebutanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[6-chloro-4-[8-[3-[[(3Z)-9-ethyl-2-formyl-3-[(2Z)-3-formyl-2-(1-methoxypropan-2-ylidene)pentylidene]-1H-pyrrolo[3,4-b]quinolin-7-yl]oxy]-2-methylidenebutanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate is C=C(C(=O)N1C2CCC1CN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4ccc(F)c5sc(NC(=O)OC(C)(C)C)c(C#N)c45)c(Cl)cc13)C2)C(C)Oc1ccc2nc3c(c(CC)c2c1)CN(C=O)/C3=C\C(=C(/C)COC)C(C=O)CC.

What is the InChIKey of tert-butyl N-[4-[6-chloro-4-[8-[3-[[(3Z)-9-ethyl-2-formyl-3-[(2Z)-3-formyl-2-(1-methoxypropan-2-ylidene)pentylidene]-1H-pyrrolo[3,4-b]quinolin-7-yl]oxy]-2-methylidenebutanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate?

The InChIKey is RMLYZAZNPXOSGB-NYYCVNNSSA-N. The full InChI is InChI=1S/C65H70ClF2N9O8S/c1-10-38(31-78)44(35(3)32-82-9)26-52-56-48(30-75(52)34-79)42(11-2)45-24-41(16-19-51(45)70-56)84-37(5)36(4)61(80)77-39-14-15-40(77)29-74(28-39)59-46-25-49(66)54(55(68)57(46)71-62(72-59)83-33-65-20-12-22-76(65)23-13-21-65)43-17-18-50(67)58-53(43)47(27-69)60(86-58)73-63(81)85-64(6,7)8/h16-19,24-26,31,34,37-40H,4,10-15,20-23,28-30,32-33H2,1-3,5-9H3,(H,73,81)/b44-35-,52-26-.

What are the key properties of tert-butyl N-[4-[6-chloro-4-[8-[3-[[(3Z)-9-ethyl-2-formyl-3-[(2Z)-3-formyl-2-(1-methoxypropan-2-ylidene)pentylidene]-1H-pyrrolo[3,4-b]quinolin-7-yl]oxy]-2-methylidenebutanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate?

tert-butyl N-[4-[6-chloro-4-[8-[3-[[(3Z)-9-ethyl-2-formyl-3-[(2Z)-3-formyl-2-(1-methoxypropan-2-ylidene)pentylidene]-1H-pyrrolo[3,4-b]quinolin-7-yl]oxy]-2-methylidenebutanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate has a molecular weight of 1210.85 g/mol, XLogP of 12.48, 18 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[6-chloro-4-[8-[3-[[(3Z)-9-ethyl-2-formyl-3-[(2Z)-3-formyl-2-(1-methoxypropan-2-ylidene)pentylidene]-1H-pyrrolo[3,4-b]quinolin-7-yl]oxy]-2-methylidenebutanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate is sourced from PubChem (CID 178153282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).