methyl 4-[(1R,5S)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutanoate

C37H41N5O5 — CID 175854177

About methyl 4-[(1R,5S)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutanoate

methyl 4-[(1R,5S)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutanoate (PubChem CID 175854177) has the molecular formula C37H41N5O5 and a molecular weight of 635.77 g/mol. Its IUPAC name is methyl 4-[(1R,5S)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl 4-[(1R,5S)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutanoate
• PubChem CID: 175854177
• Molecular Formula: C37H41N5O5
• Molecular Weight: 635.77 g/mol
• Exact Mass: 635.31
• IUPAC Name: methyl 4-[(1R,5S)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutanoate
• SMILES: COC(=O)CCC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(OCC34CCCN3CCC4)nc3cc(-c4cc(O)cc5ccccc45)ccc13)C2
• InChI: InChI=1S/C37H41N5O5/c1-46-34(45)13-12-33(44)42-26-9-10-27(42)22-40(21-26)35-30-11-8-25(31-20-28(43)18-24-6-2-3-7-29(24)31)19-32(30)38-36(39-35)47-23-37-14-4-16-41(37)17-5-15-37/h2-3,6-8,11,18-20,26-27,43H,4-5,9-10,12-17,21-23H2,1H3/t26-,27+
• InChIKey: IKOVOPHWVQMDGN-MKPDMIMOSA-N
• XLogP: 5.30
• TPSA: 108.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.77
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R,5S)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutanoate?

The IUPAC name of methyl 4-[(1R,5S)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutanoate (CID 175854177) is methyl 4-[(1R,5S)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutanoate.

What is the SMILES notation for methyl 4-[(1R,5S)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutanoate?

The canonical SMILES for methyl 4-[(1R,5S)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(OCC34CCCN3CCC4)nc3cc(-c4cc(O)cc5ccccc45)ccc13)C2.

What is the InChIKey of methyl 4-[(1R,5S)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutanoate?

The InChIKey is IKOVOPHWVQMDGN-MKPDMIMOSA-N. The full InChI is InChI=1S/C37H41N5O5/c1-46-34(45)13-12-33(44)42-26-9-10-27(42)22-40(21-26)35-30-11-8-25(31-20-28(43)18-24-6-2-3-7-29(24)31)19-32(30)38-36(39-35)47-23-37-14-4-16-41(37)17-5-15-37/h2-3,6-8,11,18-20,26-27,43H,4-5,9-10,12-17,21-23H2,1H3/t26-,27+.

What are the key properties of methyl 4-[(1R,5S)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutanoate?

methyl 4-[(1R,5S)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutanoate has a molecular weight of 635.77 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1R,5S)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutanoate is sourced from PubChem (CID 175854177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).