bis([(3R)-oxolan-3-yl] N-[[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride

C52H61ClN8O8 — CID 159956907

About bis([(3R)-oxolan-3-yl] N-[[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride

bis([(3R)-oxolan-3-yl] N-[[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride (PubChem CID 159956907) has the molecular formula C52H61ClN8O8 and a molecular weight of 961.56 g/mol. Its IUPAC name is bis([(3R)-oxolan-3-yl] N-[[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride.

Molecular Properties

• Compound Name: bis([(3R)-oxolan-3-yl] N-[[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride
• PubChem CID: 159956907
• Molecular Formula: C52H61ClN8O8
• Molecular Weight: 961.56 g/mol
• Exact Mass: 960.43
• IUPAC Name: bis([(3R)-oxolan-3-yl] N-[[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride
• SMILES: Cc1ccc2c(N3CCC[C@H](CNC(=O)O[C@@H]4CCOC4)C3)nc(-c3ccccc3O)nc2c1.Cc1ccc2c(N3CCC[C@H](CNC(=O)O[C@@H]4CCOC4)C3)nc(-c3ccccc3O)nc2c1.Cl
• InChI: InChI=1S/2C26H30N4O4.ClH/c2*1-17-8-9-20-22(13-17)28-24(21-6-2-3-7-23(21)31)29-25(20)30-11-4-5-18(15-30)14-27-26(32)34-19-10-12-33-16-19;/h2*2-3,6-9,13,18-19,31H,4-5,10-12,14-16H2,1H3,(H,27,32);1H/t2*18-,19-;/m11./s1
• InChIKey: RMTJRWNZWUUDFB-ZGSPBYFDSA-N
• XLogP: 8.51
• TPSA: 193.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.56
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of bis([(3R)-oxolan-3-yl] N-[[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride?

The IUPAC name of bis([(3R)-oxolan-3-yl] N-[[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride (CID 159956907) is bis([(3R)-oxolan-3-yl] N-[[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride.

What is the SMILES notation for bis([(3R)-oxolan-3-yl] N-[[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride?

The canonical SMILES for bis([(3R)-oxolan-3-yl] N-[[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride is Cc1ccc2c(N3CCC[C@H](CNC(=O)O[C@@H]4CCOC4)C3)nc(-c3ccccc3O)nc2c1.Cc1ccc2c(N3CCC[C@H](CNC(=O)O[C@@H]4CCOC4)C3)nc(-c3ccccc3O)nc2c1.Cl.

What is the InChIKey of bis([(3R)-oxolan-3-yl] N-[[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride?

The InChIKey is RMTJRWNZWUUDFB-ZGSPBYFDSA-N. The full InChI is InChI=1S/2C26H30N4O4.ClH/c2*1-17-8-9-20-22(13-17)28-24(21-6-2-3-7-23(21)31)29-25(20)30-11-4-5-18(15-30)14-27-26(32)34-19-10-12-33-16-19;/h2*2-3,6-9,13,18-19,31H,4-5,10-12,14-16H2,1H3,(H,27,32);1H/t2*18-,19-;/m11./s1.

What are the key properties of bis([(3R)-oxolan-3-yl] N-[[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride?

bis([(3R)-oxolan-3-yl] N-[[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride has a molecular weight of 961.56 g/mol, XLogP of 8.51, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis([(3R)-oxolan-3-yl] N-[[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride is sourced from PubChem (CID 159956907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).