tert-butyl (1S,5R)-3-[6-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C52H56F5N7O6 — CID 171792758

About tert-butyl (1S,5R)-3-[6-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-[6-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171792758) has the molecular formula C52H56F5N7O6 and a molecular weight of 970.05 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[6-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,5R)-3-[6-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171792758
• Molecular Formula: C52H56F5N7O6
• Molecular Weight: 970.05 g/mol
• Exact Mass: 969.42
• IUPAC Name: tert-butyl (1S,5R)-3-[6-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2ccc(C(F)(F)F)c(-c3c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5C[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)c4c4cc(C)oc34)n2)cc1
• InChI: InChI=1S/C52H56F5N7O6/c1-30-22-38-41-45(59-48(68-29-51-20-7-21-63(51)26-33(53)23-51)60-47(41)62-27-34-12-13-35(28-62)64(34)49(65)70-50(2,3)4)43(54)42(46(38)69-30)44-39(52(55,56)57)18-19-40(58-44)61(24-31-8-14-36(66-5)15-9-31)25-32-10-16-37(67-6)17-11-32/h8-11,14-19,22,33-35H,7,12-13,20-21,23-29H2,1-6H3/t33-,34-,35+,51+/m1/s1
• InChIKey: NPOLBCRIAJXKIZ-DFDXGQDRSA-N
• XLogP: 10.67
• TPSA: 118.76 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.05
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[6-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1S,5R)-3-[6-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171792758) is tert-butyl (1S,5R)-3-[6-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1S,5R)-3-[6-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1S,5R)-3-[6-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2ccc(C(F)(F)F)c(-c3c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5C[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)c4c4cc(C)oc34)n2)cc1.

What is the InChIKey of tert-butyl (1S,5R)-3-[6-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is NPOLBCRIAJXKIZ-DFDXGQDRSA-N. The full InChI is InChI=1S/C52H56F5N7O6/c1-30-22-38-41-45(59-48(68-29-51-20-7-21-63(51)26-33(53)23-51)60-47(41)62-27-34-12-13-35(28-62)64(34)49(65)70-50(2,3)4)43(54)42(46(38)69-30)44-39(52(55,56)57)18-19-40(58-44)61(24-31-8-14-36(66-5)15-9-31)25-32-10-16-37(67-6)17-11-32/h8-11,14-19,22,33-35H,7,12-13,20-21,23-29H2,1-6H3/t33-,34-,35+,51+/m1/s1.

What are the key properties of tert-butyl (1S,5R)-3-[6-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1S,5R)-3-[6-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 970.05 g/mol, XLogP of 10.67, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,5R)-3-[6-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171792758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).