tert-butyl 4-[8-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4-methylquinazolin-6-yl]piperazine-1-carboxylate

C30H30ClN7O3 — CID 178068903

IUPACtert-butyl 4-[8-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4-methylquinazolin-6-yl]piperazine-1-carboxylate
SMILESCc1ncnc2c(-c3ccc(Oc4ccn5ncnc5c4)c(Cl)c3)cc(N3CCN(C(=O)OC(C)(C)C)CC3)cc12
InChIInChI=1S/C30H30ClN7O3/c1-19-23-14-21(36-9-11-37(12-10-36)29(39)41-30(2,3)4)15-24(28(23)34-17-32-19)20-5-6-26(25(31)13-20)40-22-7-8-38-27(16-22)33-18-35-38/h5-8,13-18H,9-12H2,1-4H3
InChIKeyNOFFILRFWQTGJL-UHFFFAOYSA-N
MW572.07 g/mol
LogP6.15
Rot. Bonds4

About tert-butyl 4-[8-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4-methylquinazolin-6-yl]piperazine-1-carboxylate

tert-butyl 4-[8-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4-methylquinazolin-6-yl]piperazine-1-carboxylate (PubChem CID 178068903) has the molecular formula C30H30ClN7O3 and a molecular weight of 572.07 g/mol. Its IUPAC name is tert-butyl 4-[8-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4-methylquinazolin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[8-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4-methylquinazolin-6-yl]piperazine-1-carboxylate
PubChem CID178068903
Molecular FormulaC30H30ClN7O3
Molecular Weight572.07 g/mol
Exact Mass571.21
IUPAC Nametert-butyl 4-[8-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4-methylquinazolin-6-yl]piperazine-1-carboxylate
SMILESCc1ncnc2c(-c3ccc(Oc4ccn5ncnc5c4)c(Cl)c3)cc(N3CCN(C(=O)OC(C)(C)C)CC3)cc12
InChIInChI=1S/C30H30ClN7O3/c1-19-23-14-21(36-9-11-37(12-10-36)29(39)41-30(2,3)4)15-24(28(23)34-17-32-19)20-5-6-26(25(31)13-20)40-22-7-8-38-27(16-22)33-18-35-38/h5-8,13-18H,9-12H2,1-4H3
InChIKeyNOFFILRFWQTGJL-UHFFFAOYSA-N
XLogP6.15
TPSA97.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.07
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4-methylquinazolin-6-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[8-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4-methylquinazolin-6-yl]piperazine-1-carboxylate (CID 178068903) is tert-butyl 4-[8-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4-methylquinazolin-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[8-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4-methylquinazolin-6-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[8-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4-methylquinazolin-6-yl]piperazine-1-carboxylate is Cc1ncnc2c(-c3ccc(Oc4ccn5ncnc5c4)c(Cl)c3)cc(N3CCN(C(=O)OC(C)(C)C)CC3)cc12.
What is the InChIKey of tert-butyl 4-[8-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4-methylquinazolin-6-yl]piperazine-1-carboxylate?
The InChIKey is NOFFILRFWQTGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN7O3/c1-19-23-14-21(36-9-11-37(12-10-36)29(39)41-30(2,3)4)15-24(28(23)34-17-32-19)20-5-6-26(25(31)13-20)40-22-7-8-38-27(16-22)33-18-35-38/h5-8,13-18H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[8-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4-methylquinazolin-6-yl]piperazine-1-carboxylate?
tert-butyl 4-[8-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4-methylquinazolin-6-yl]piperazine-1-carboxylate has a molecular weight of 572.07 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4-methylquinazolin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 178068903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).