1-[8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-piperidin-4-ylethanone

C37H44N6O3 — CID 162766555

About 1-[8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-piperidin-4-ylethanone

1-[8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-piperidin-4-ylethanone (PubChem CID 162766555) has the molecular formula C37H44N6O3 and a molecular weight of 620.80 g/mol. Its IUPAC name is 1-[8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-piperidin-4-ylethanone.

Molecular Properties

• Compound Name: 1-[8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-piperidin-4-ylethanone
• PubChem CID: 162766555
• Molecular Formula: C37H44N6O3
• Molecular Weight: 620.80 g/mol
• Exact Mass: 620.35
• IUPAC Name: 1-[8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-piperidin-4-ylethanone
• SMILES: CN1CCC[C@H]1COc1nc(N2C3CCC2CN(C(=O)CC2CCNCC2)C3)c2ccc(-c3cc(O)cc4ccccc34)cc2n1
• InChI: InChI=1S/C37H44N6O3/c1-41-16-4-6-29(41)23-46-37-39-34-19-26(33-20-30(44)18-25-5-2-3-7-31(25)33)8-11-32(34)36(40-37)43-27-9-10-28(43)22-42(21-27)35(45)17-24-12-14-38-15-13-24/h2-3,5,7-8,11,18-20,24,27-29,38,44H,4,6,9-10,12-17,21-23H2,1H3/t27?,28?,29-/m0/s1
• InChIKey: ZTNXTCBOQKUYCN-PPUMFKDSSA-N
• XLogP: 5.20
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.80
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-piperidin-4-ylethanone (CID 162766555) is 1-[8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-piperidin-4-ylethanone.

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

The canonical SMILES for 1-[8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-piperidin-4-ylethanone is CN1CCC[C@H]1COc1nc(N2C3CCC2CN(C(=O)CC2CCNCC2)C3)c2ccc(-c3cc(O)cc4ccccc34)cc2n1.

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

The InChIKey is ZTNXTCBOQKUYCN-PPUMFKDSSA-N. The full InChI is InChI=1S/C37H44N6O3/c1-41-16-4-6-29(41)23-46-37-39-34-19-26(33-20-30(44)18-25-5-2-3-7-31(25)33)8-11-32(34)36(40-37)43-27-9-10-28(43)22-42(21-27)35(45)17-24-12-14-38-15-13-24/h2-3,5,7-8,11,18-20,24,27-29,38,44H,4,6,9-10,12-17,21-23H2,1H3/t27?,28?,29-/m0/s1.

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

1-[8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-piperidin-4-ylethanone has a molecular weight of 620.80 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-piperidin-4-ylethanone is sourced from PubChem (CID 162766555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).