2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxybenzonitrile

C37H36N6O3 — CID 174204559

About 2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxybenzonitrile

2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxybenzonitrile (PubChem CID 174204559) has the molecular formula C37H36N6O3 and a molecular weight of 612.73 g/mol. Its IUPAC name is 2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxybenzonitrile
• PubChem CID: 174204559
• Molecular Formula: C37H36N6O3
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.28
• IUPAC Name: 2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxybenzonitrile
• SMILES: CN1CCCC1COc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cc(Oc3ccccc3C#N)c(-c3cc(O)cc4ccccc34)cc2n1
• InChI: InChI=1S/C37H36N6O3/c1-42-14-6-9-27(42)22-45-37-40-33-17-31(30-16-28(44)15-23-7-2-4-10-29(23)30)35(46-34-11-5-3-8-24(34)19-38)18-32(33)36(41-37)43-20-25-12-13-26(21-43)39-25/h2-5,7-8,10-11,15-18,25-27,39,44H,6,9,12-14,20-22H2,1H3/t25-,26+,27?
• InChIKey: XTKUSBMFXGMKNV-ZVBBVAIHSA-N
• XLogP: 6.23
• TPSA: 106.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxybenzonitrile (CID 174204559) is 2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxybenzonitrile.

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

The canonical SMILES for 2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxybenzonitrile is CN1CCCC1COc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cc(Oc3ccccc3C#N)c(-c3cc(O)cc4ccccc34)cc2n1.

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

The InChIKey is XTKUSBMFXGMKNV-ZVBBVAIHSA-N. The full InChI is InChI=1S/C37H36N6O3/c1-42-14-6-9-27(42)22-45-37-40-33-17-31(30-16-28(44)15-23-7-2-4-10-29(23)30)35(46-34-11-5-3-8-24(34)19-38)18-32(33)36(41-37)43-20-25-12-13-26(21-43)39-25/h2-5,7-8,10-11,15-18,25-27,39,44H,6,9,12-14,20-22H2,1H3/t25-,26+,27?.

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

2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxybenzonitrile has a molecular weight of 612.73 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 2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxybenzonitrile is sourced from PubChem (CID 174204559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).