7-bromo-6-methyl-2-(oxan-4-yloxy)-8-(1-phenylethoxy)-4-piperidin-1-ylquinazoline

C27H32BrN3O3 — CID 176976516

IUPAC7-bromo-6-methyl-2-(oxan-4-yloxy)-8-(1-phenylethoxy)-4-piperidin-1-ylquinazoline
SMILESCc1cc2c(N3CCCCC3)nc(OC3CCOCC3)nc2c(OC(C)c2ccccc2)c1Br
InChIInChI=1S/C27H32BrN3O3/c1-18-17-22-24(25(23(18)28)33-19(2)20-9-5-3-6-10-20)29-27(34-21-11-15-32-16-12-21)30-26(22)31-13-7-4-8-14-31/h3,5-6,9-10,17,19,21H,4,7-8,11-16H2,1-2H3
InChIKeyCOMMNADMEVBFTP-UHFFFAOYSA-N
MW526.48 g/mol
LogP6.39
Rot. Bonds6

About 7-bromo-6-methyl-2-(oxan-4-yloxy)-8-(1-phenylethoxy)-4-piperidin-1-ylquinazoline

7-bromo-6-methyl-2-(oxan-4-yloxy)-8-(1-phenylethoxy)-4-piperidin-1-ylquinazoline (PubChem CID 176976516) has the molecular formula C27H32BrN3O3 and a molecular weight of 526.48 g/mol. Its IUPAC name is 7-bromo-6-methyl-2-(oxan-4-yloxy)-8-(1-phenylethoxy)-4-piperidin-1-ylquinazoline.

Molecular Properties

Compound Name7-bromo-6-methyl-2-(oxan-4-yloxy)-8-(1-phenylethoxy)-4-piperidin-1-ylquinazoline
PubChem CID176976516
Molecular FormulaC27H32BrN3O3
Molecular Weight526.48 g/mol
Exact Mass525.16
IUPAC Name7-bromo-6-methyl-2-(oxan-4-yloxy)-8-(1-phenylethoxy)-4-piperidin-1-ylquinazoline
SMILESCc1cc2c(N3CCCCC3)nc(OC3CCOCC3)nc2c(OC(C)c2ccccc2)c1Br
InChIInChI=1S/C27H32BrN3O3/c1-18-17-22-24(25(23(18)28)33-19(2)20-9-5-3-6-10-20)29-27(34-21-11-15-32-16-12-21)30-26(22)31-13-7-4-8-14-31/h3,5-6,9-10,17,19,21H,4,7-8,11-16H2,1-2H3
InChIKeyCOMMNADMEVBFTP-UHFFFAOYSA-N
XLogP6.39
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.48
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-methyl-2-(oxan-4-yloxy)-8-(1-phenylethoxy)-4-piperidin-1-ylquinazoline?
The IUPAC name of 7-bromo-6-methyl-2-(oxan-4-yloxy)-8-(1-phenylethoxy)-4-piperidin-1-ylquinazoline (CID 176976516) is 7-bromo-6-methyl-2-(oxan-4-yloxy)-8-(1-phenylethoxy)-4-piperidin-1-ylquinazoline.
What is the SMILES notation for 7-bromo-6-methyl-2-(oxan-4-yloxy)-8-(1-phenylethoxy)-4-piperidin-1-ylquinazoline?
The canonical SMILES for 7-bromo-6-methyl-2-(oxan-4-yloxy)-8-(1-phenylethoxy)-4-piperidin-1-ylquinazoline is Cc1cc2c(N3CCCCC3)nc(OC3CCOCC3)nc2c(OC(C)c2ccccc2)c1Br.
What is the InChIKey of 7-bromo-6-methyl-2-(oxan-4-yloxy)-8-(1-phenylethoxy)-4-piperidin-1-ylquinazoline?
The InChIKey is COMMNADMEVBFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN3O3/c1-18-17-22-24(25(23(18)28)33-19(2)20-9-5-3-6-10-20)29-27(34-21-11-15-32-16-12-21)30-26(22)31-13-7-4-8-14-31/h3,5-6,9-10,17,19,21H,4,7-8,11-16H2,1-2H3.
What are the key properties of 7-bromo-6-methyl-2-(oxan-4-yloxy)-8-(1-phenylethoxy)-4-piperidin-1-ylquinazoline?
7-bromo-6-methyl-2-(oxan-4-yloxy)-8-(1-phenylethoxy)-4-piperidin-1-ylquinazoline has a molecular weight of 526.48 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-methyl-2-(oxan-4-yloxy)-8-(1-phenylethoxy)-4-piperidin-1-ylquinazoline is sourced from PubChem (CID 176976516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).