tert-butyl (1R,5R,6R)-3-[6-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C36H41ClFN5O5 — CID 171770112

About tert-butyl (1R,5R,6R)-3-[6-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5R,6R)-3-[6-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171770112) has the molecular formula C36H41ClFN5O5 and a molecular weight of 678.21 g/mol. Its IUPAC name is tert-butyl (1R,5R,6R)-3-[6-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,5R,6R)-3-[6-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171770112
• Molecular Formula: C36H41ClFN5O5
• Molecular Weight: 678.21 g/mol
• Exact Mass: 677.28
• IUPAC Name: tert-butyl (1R,5R,6R)-3-[6-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CN(C)CC1(COc2nc(N3C[C@H]4C[C@@H](O)[C@@H](C3)N4C(=O)OC(C)(C)C)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)CC1
• InChI: InChI=1S/C36H41ClFN5O5/c1-35(2,3)48-34(46)43-21-13-28(45)27(43)17-42(16-21)32-25-15-26(37)29(24-14-22(44)12-20-8-6-7-9-23(20)24)30(38)31(25)39-33(40-32)47-19-36(10-11-36)18-41(4)5/h6-9,12,14-15,21,27-28,44-45H,10-11,13,16-19H2,1-5H3/t21-,27-,28-/m1/s1
• InChIKey: OMYOSVIWAYLEPE-KPGYKUMBSA-N
• XLogP: 6.23
• TPSA: 111.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.21
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5R,6R)-3-[6-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1R,5R,6R)-3-[6-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171770112) is tert-butyl (1R,5R,6R)-3-[6-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1R,5R,6R)-3-[6-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1R,5R,6R)-3-[6-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CN(C)CC1(COc2nc(N3C[C@H]4C[C@@H](O)[C@@H](C3)N4C(=O)OC(C)(C)C)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)CC1.

What is the InChIKey of tert-butyl (1R,5R,6R)-3-[6-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is OMYOSVIWAYLEPE-KPGYKUMBSA-N. The full InChI is InChI=1S/C36H41ClFN5O5/c1-35(2,3)48-34(46)43-21-13-28(45)27(43)17-42(16-21)32-25-15-26(37)29(24-14-22(44)12-20-8-6-7-9-23(20)24)30(38)31(25)39-33(40-32)47-19-36(10-11-36)18-41(4)5/h6-9,12,14-15,21,27-28,44-45H,10-11,13,16-19H2,1-5H3/t21-,27-,28-/m1/s1.

What are the key properties of tert-butyl (1R,5R,6R)-3-[6-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1R,5R,6R)-3-[6-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 678.21 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5R,6R)-3-[6-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171770112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).