[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]-[(3R)-pyrrolidin-3-yl]methanone

C37H42N6O3 — CID 162766659

About [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]-[(3R)-pyrrolidin-3-yl]methanone

[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]-[(3R)-pyrrolidin-3-yl]methanone (PubChem CID 162766659) has the molecular formula C37H42N6O3 and a molecular weight of 618.78 g/mol. Its IUPAC name is [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]-[(3R)-pyrrolidin-3-yl]methanone.

Molecular Properties

• Compound Name: [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]-[(3R)-pyrrolidin-3-yl]methanone
• PubChem CID: 162766659
• Molecular Formula: C37H42N6O3
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.33
• IUPAC Name: [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]-[(3R)-pyrrolidin-3-yl]methanone
• SMILES: O=C([C@@H]1CCNC1)N1C2CCC1CN(c1nc(OCC34CCCN3CCC4)nc3cc(-c4cc(O)cc5ccccc45)ccc13)C2
• InChI: InChI=1S/C37H42N6O3/c44-29-17-24-5-1-2-6-30(24)32(19-29)25-7-10-31-33(18-25)39-36(46-23-37-12-3-15-42(37)16-4-13-37)40-34(31)41-21-27-8-9-28(22-41)43(27)35(45)26-11-14-38-20-26/h1-2,5-7,10,17-19,26-28,38,44H,3-4,8-9,11-16,20-23H2/t26-,27?,28?/m1/s1
• InChIKey: RXSMQJZSCOGAJO-VOYUOQKBSA-N
• XLogP: 4.95
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.78
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [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]-[(3R)-pyrrolidin-3-yl]methanone?

The IUPAC name of [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]-[(3R)-pyrrolidin-3-yl]methanone (CID 162766659) is [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]-[(3R)-pyrrolidin-3-yl]methanone.

What is the SMILES notation for [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]-[(3R)-pyrrolidin-3-yl]methanone?

The canonical SMILES for [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]-[(3R)-pyrrolidin-3-yl]methanone is O=C([C@@H]1CCNC1)N1C2CCC1CN(c1nc(OCC34CCCN3CCC4)nc3cc(-c4cc(O)cc5ccccc45)ccc13)C2.

What is the InChIKey of [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]-[(3R)-pyrrolidin-3-yl]methanone?

The InChIKey is RXSMQJZSCOGAJO-VOYUOQKBSA-N. The full InChI is InChI=1S/C37H42N6O3/c44-29-17-24-5-1-2-6-30(24)32(19-29)25-7-10-31-33(18-25)39-36(46-23-37-12-3-15-42(37)16-4-13-37)40-34(31)41-21-27-8-9-28(22-41)43(27)35(45)26-11-14-38-20-26/h1-2,5-7,10,17-19,26-28,38,44H,3-4,8-9,11-16,20-23H2/t26-,27?,28?/m1/s1.

What are the key properties of [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]-[(3R)-pyrrolidin-3-yl]methanone?

[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]-[(3R)-pyrrolidin-3-yl]methanone has a molecular weight of 618.78 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [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]-[(3R)-pyrrolidin-3-yl]methanone is sourced from PubChem (CID 162766659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).