7-bromo-2-chloroquinazolin-8-ol;tert-butyl 4-(7-bromo-2-chloroquinazolin-8-yl)oxypiperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate

C36H44Br2Cl2N6O7 — CID 158968561

IUPAC7-bromo-2-chloroquinazolin-8-ol;tert-butyl 4-(7-bromo-2-chloroquinazolin-8-yl)oxypiperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)CC1.CC(C)(C)OC(=O)N1CCC(Oc2c(Br)ccc3cnc(Cl)nc23)CC1.Oc1c(Br)ccc2cnc(Cl)nc12
InChIInChI=1S/C18H21BrClN3O3.C10H19NO3.C8H4BrClN2O/c1-18(2,3)26-17(24)23-8-6-12(7-9-23)25-15-13(19)5-4-11-10-21-16(20)22-14(11)15;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;9-5-2-1-4-3-11-8(10)12-6(4)7(5)13/h4-5,10,12H,6-9H2,1-3H3;8,12H,4-7H2,1-3H3;1-3,13H
InChIKeyJNNCMALHROXKRV-UHFFFAOYSA-N
MW903.50 g/mol
LogP8.95
Rot. Bonds2

About 7-bromo-2-chloroquinazolin-8-ol;tert-butyl 4-(7-bromo-2-chloroquinazolin-8-yl)oxypiperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate

7-bromo-2-chloroquinazolin-8-ol;tert-butyl 4-(7-bromo-2-chloroquinazolin-8-yl)oxypiperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate (PubChem CID 158968561) has the molecular formula C36H44Br2Cl2N6O7 and a molecular weight of 903.50 g/mol. Its IUPAC name is 7-bromo-2-chloroquinazolin-8-ol;tert-butyl 4-(7-bromo-2-chloroquinazolin-8-yl)oxypiperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Name7-bromo-2-chloroquinazolin-8-ol;tert-butyl 4-(7-bromo-2-chloroquinazolin-8-yl)oxypiperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate
PubChem CID158968561
Molecular FormulaC36H44Br2Cl2N6O7
Molecular Weight903.50 g/mol
Exact Mass900.10
IUPAC Name7-bromo-2-chloroquinazolin-8-ol;tert-butyl 4-(7-bromo-2-chloroquinazolin-8-yl)oxypiperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)CC1.CC(C)(C)OC(=O)N1CCC(Oc2c(Br)ccc3cnc(Cl)nc23)CC1.Oc1c(Br)ccc2cnc(Cl)nc12
InChIInChI=1S/C18H21BrClN3O3.C10H19NO3.C8H4BrClN2O/c1-18(2,3)26-17(24)23-8-6-12(7-9-23)25-15-13(19)5-4-11-10-21-16(20)22-14(11)15;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;9-5-2-1-4-3-11-8(10)12-6(4)7(5)13/h4-5,10,12H,6-9H2,1-3H3;8,12H,4-7H2,1-3H3;1-3,13H
InChIKeyJNNCMALHROXKRV-UHFFFAOYSA-N
XLogP8.95
TPSA160.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.50
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-chloroquinazolin-8-ol;tert-butyl 4-(7-bromo-2-chloroquinazolin-8-yl)oxypiperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate?
The IUPAC name of 7-bromo-2-chloroquinazolin-8-ol;tert-butyl 4-(7-bromo-2-chloroquinazolin-8-yl)oxypiperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate (CID 158968561) is 7-bromo-2-chloroquinazolin-8-ol;tert-butyl 4-(7-bromo-2-chloroquinazolin-8-yl)oxypiperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for 7-bromo-2-chloroquinazolin-8-ol;tert-butyl 4-(7-bromo-2-chloroquinazolin-8-yl)oxypiperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for 7-bromo-2-chloroquinazolin-8-ol;tert-butyl 4-(7-bromo-2-chloroquinazolin-8-yl)oxypiperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)CC1.CC(C)(C)OC(=O)N1CCC(Oc2c(Br)ccc3cnc(Cl)nc23)CC1.Oc1c(Br)ccc2cnc(Cl)nc12.
What is the InChIKey of 7-bromo-2-chloroquinazolin-8-ol;tert-butyl 4-(7-bromo-2-chloroquinazolin-8-yl)oxypiperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate?
The InChIKey is JNNCMALHROXKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrClN3O3.C10H19NO3.C8H4BrClN2O/c1-18(2,3)26-17(24)23-8-6-12(7-9-23)25-15-13(19)5-4-11-10-21-16(20)22-14(11)15;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;9-5-2-1-4-3-11-8(10)12-6(4)7(5)13/h4-5,10,12H,6-9H2,1-3H3;8,12H,4-7H2,1-3H3;1-3,13H.
What are the key properties of 7-bromo-2-chloroquinazolin-8-ol;tert-butyl 4-(7-bromo-2-chloroquinazolin-8-yl)oxypiperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate?
7-bromo-2-chloroquinazolin-8-ol;tert-butyl 4-(7-bromo-2-chloroquinazolin-8-yl)oxypiperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate has a molecular weight of 903.50 g/mol, XLogP of 8.95, 2 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-chloroquinazolin-8-ol;tert-butyl 4-(7-bromo-2-chloroquinazolin-8-yl)oxypiperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 158968561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).