(1R,5R)-1,5-dihydroxy-2,4-bis[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-1,5-diphenylpentan-3-one

C55H54N8O5 — CID 174533107

About (1R,5R)-1,5-dihydroxy-2,4-bis[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-1,5-diphenylpentan-3-one

(1R,5R)-1,5-dihydroxy-2,4-bis[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-1,5-diphenylpentan-3-one (PubChem CID 174533107) has the molecular formula C55H54N8O5 and a molecular weight of 907.09 g/mol. Its IUPAC name is (1R,5R)-1,5-dihydroxy-2,4-bis[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-1,5-diphenylpentan-3-one.

Molecular Properties

• Compound Name: (1R,5R)-1,5-dihydroxy-2,4-bis[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-1,5-diphenylpentan-3-one
• PubChem CID: 174533107
• Molecular Formula: C55H54N8O5
• Molecular Weight: 907.09 g/mol
• Exact Mass: 906.42
• IUPAC Name: (1R,5R)-1,5-dihydroxy-2,4-bis[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-1,5-diphenylpentan-3-one
• SMILES: Cc1ccc2c(N3CCN(C(C(=O)C([C@H](O)c4ccccc4)N4CCN(c5nc(-c6ccccc6O)nc6cc(C)ccc56)CC4)[C@H](O)c4ccccc4)CC3)nc(-c3ccccc3O)nc2c1
• InChI: InChI=1S/C55H54N8O5/c1-35-21-23-39-43(33-35)56-52(41-17-9-11-19-45(41)64)58-54(39)62-29-25-60(26-30-62)47(49(66)37-13-5-3-6-14-37)51(68)48(50(67)38-15-7-4-8-16-38)61-27-31-63(32-28-61)55-40-24-22-36(2)34-44(40)57-53(59-55)42-18-10-12-20-46(42)65/h3-24,33-34,47-50,64-67H,25-32H2,1-2H3/t47?,48?,49-,50-/m1/s1
• InChIKey: LZOBMWFBPMRTFR-PWYGQJPCSA-N
• XLogP: 7.65
• TPSA: 162.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.09
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-1,5-dihydroxy-2,4-bis[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-1,5-diphenylpentan-3-one?

The IUPAC name of (1R,5R)-1,5-dihydroxy-2,4-bis[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-1,5-diphenylpentan-3-one (CID 174533107) is (1R,5R)-1,5-dihydroxy-2,4-bis[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-1,5-diphenylpentan-3-one.

What is the SMILES notation for (1R,5R)-1,5-dihydroxy-2,4-bis[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-1,5-diphenylpentan-3-one?

The canonical SMILES for (1R,5R)-1,5-dihydroxy-2,4-bis[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-1,5-diphenylpentan-3-one is Cc1ccc2c(N3CCN(C(C(=O)C([C@H](O)c4ccccc4)N4CCN(c5nc(-c6ccccc6O)nc6cc(C)ccc56)CC4)[C@H](O)c4ccccc4)CC3)nc(-c3ccccc3O)nc2c1.

What is the InChIKey of (1R,5R)-1,5-dihydroxy-2,4-bis[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-1,5-diphenylpentan-3-one?

The InChIKey is LZOBMWFBPMRTFR-PWYGQJPCSA-N. The full InChI is InChI=1S/C55H54N8O5/c1-35-21-23-39-43(33-35)56-52(41-17-9-11-19-45(41)64)58-54(39)62-29-25-60(26-30-62)47(49(66)37-13-5-3-6-14-37)51(68)48(50(67)38-15-7-4-8-16-38)61-27-31-63(32-28-61)55-40-24-22-36(2)34-44(40)57-53(59-55)42-18-10-12-20-46(42)65/h3-24,33-34,47-50,64-67H,25-32H2,1-2H3/t47?,48?,49-,50-/m1/s1.

What are the key properties of (1R,5R)-1,5-dihydroxy-2,4-bis[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-1,5-diphenylpentan-3-one?

(1R,5R)-1,5-dihydroxy-2,4-bis[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-1,5-diphenylpentan-3-one has a molecular weight of 907.09 g/mol, XLogP of 7.65, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R)-1,5-dihydroxy-2,4-bis[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-1,5-diphenylpentan-3-one is sourced from PubChem (CID 174533107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).