(2R)-2-hydroxy-1-[3-(hydroxymethyl)-4-[7-methyl-2-(2-methylphenyl)quinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;molecular hydrogen

C27H38N4O3 — CID 161401398

IUPAC(2R)-2-hydroxy-1-[3-(hydroxymethyl)-4-[7-methyl-2-(2-methylphenyl)quinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;molecular hydrogen
SMILESCc1ccc2c(N3CCN(C(=O)[C@H](O)CC(C)C)CC3CO)nc(-c3ccccc3C)nc2c1.[H][H].[H][H]
InChIInChI=1S/C27H34N4O3.2H2/c1-17(2)13-24(33)27(34)30-11-12-31(20(15-30)16-32)26-22-10-9-18(3)14-23(22)28-25(29-26)21-8-6-5-7-19(21)4;;/h5-10,14,17,20,24,32-33H,11-13,15-16H2,1-4H3;2*1H/t20?,24-;;/m1../s1
InChIKeyVUHANZIIVVMHNS-ZUCGWTFLSA-N
MW466.63 g/mol
LogP3.82
Rot. Bonds6

About (2R)-2-hydroxy-1-[3-(hydroxymethyl)-4-[7-methyl-2-(2-methylphenyl)quinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;molecular hydrogen

(2R)-2-hydroxy-1-[3-(hydroxymethyl)-4-[7-methyl-2-(2-methylphenyl)quinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;molecular hydrogen (PubChem CID 161401398) has the molecular formula C27H38N4O3 and a molecular weight of 466.63 g/mol. Its IUPAC name is (2R)-2-hydroxy-1-[3-(hydroxymethyl)-4-[7-methyl-2-(2-methylphenyl)quinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;molecular hydrogen.

Molecular Properties

Compound Name(2R)-2-hydroxy-1-[3-(hydroxymethyl)-4-[7-methyl-2-(2-methylphenyl)quinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;molecular hydrogen
PubChem CID161401398
Molecular FormulaC27H38N4O3
Molecular Weight466.63 g/mol
Exact Mass466.29
IUPAC Name(2R)-2-hydroxy-1-[3-(hydroxymethyl)-4-[7-methyl-2-(2-methylphenyl)quinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;molecular hydrogen
SMILESCc1ccc2c(N3CCN(C(=O)[C@H](O)CC(C)C)CC3CO)nc(-c3ccccc3C)nc2c1.[H][H].[H][H]
InChIInChI=1S/C27H34N4O3.2H2/c1-17(2)13-24(33)27(34)30-11-12-31(20(15-30)16-32)26-22-10-9-18(3)14-23(22)28-25(29-26)21-8-6-5-7-19(21)4;;/h5-10,14,17,20,24,32-33H,11-13,15-16H2,1-4H3;2*1H/t20?,24-;;/m1../s1
InChIKeyVUHANZIIVVMHNS-ZUCGWTFLSA-N
XLogP3.82
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-1-[3-(hydroxymethyl)-4-[7-methyl-2-(2-methylphenyl)quinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;molecular hydrogen?
The IUPAC name of (2R)-2-hydroxy-1-[3-(hydroxymethyl)-4-[7-methyl-2-(2-methylphenyl)quinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;molecular hydrogen (CID 161401398) is (2R)-2-hydroxy-1-[3-(hydroxymethyl)-4-[7-methyl-2-(2-methylphenyl)quinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;molecular hydrogen.
What is the SMILES notation for (2R)-2-hydroxy-1-[3-(hydroxymethyl)-4-[7-methyl-2-(2-methylphenyl)quinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;molecular hydrogen?
The canonical SMILES for (2R)-2-hydroxy-1-[3-(hydroxymethyl)-4-[7-methyl-2-(2-methylphenyl)quinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;molecular hydrogen is Cc1ccc2c(N3CCN(C(=O)[C@H](O)CC(C)C)CC3CO)nc(-c3ccccc3C)nc2c1.[H][H].[H][H].
What is the InChIKey of (2R)-2-hydroxy-1-[3-(hydroxymethyl)-4-[7-methyl-2-(2-methylphenyl)quinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;molecular hydrogen?
The InChIKey is VUHANZIIVVMHNS-ZUCGWTFLSA-N. The full InChI is InChI=1S/C27H34N4O3.2H2/c1-17(2)13-24(33)27(34)30-11-12-31(20(15-30)16-32)26-22-10-9-18(3)14-23(22)28-25(29-26)21-8-6-5-7-19(21)4;;/h5-10,14,17,20,24,32-33H,11-13,15-16H2,1-4H3;2*1H/t20?,24-;;/m1../s1.
What are the key properties of (2R)-2-hydroxy-1-[3-(hydroxymethyl)-4-[7-methyl-2-(2-methylphenyl)quinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;molecular hydrogen?
(2R)-2-hydroxy-1-[3-(hydroxymethyl)-4-[7-methyl-2-(2-methylphenyl)quinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;molecular hydrogen has a molecular weight of 466.63 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-1-[3-(hydroxymethyl)-4-[7-methyl-2-(2-methylphenyl)quinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;molecular hydrogen is sourced from PubChem (CID 161401398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).