tert-butyl 3-[5-[4-(2-pyridin-2-ylacetyl)phenyl]quinazolin-8-yl]piperidine-1-carboxylate

C31H32N4O3 — CID 160519669

IUPACtert-butyl 3-[5-[4-(2-pyridin-2-ylacetyl)phenyl]quinazolin-8-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccc(-c3ccc(C(=O)Cc4ccccn4)cc3)c3cncnc23)C1
InChIInChI=1S/C31H32N4O3/c1-31(2,3)38-30(37)35-16-6-7-23(19-35)26-14-13-25(27-18-32-20-34-29(26)27)21-9-11-22(12-10-21)28(36)17-24-8-4-5-15-33-24/h4-5,8-15,18,20,23H,6-7,16-17,19H2,1-3H3
InChIKeyDARRIQLVLVCVAP-UHFFFAOYSA-N
MW508.62 g/mol
LogP6.23
Rot. Bonds5

About tert-butyl 3-[5-[4-(2-pyridin-2-ylacetyl)phenyl]quinazolin-8-yl]piperidine-1-carboxylate

tert-butyl 3-[5-[4-(2-pyridin-2-ylacetyl)phenyl]quinazolin-8-yl]piperidine-1-carboxylate (PubChem CID 160519669) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is tert-butyl 3-[5-[4-(2-pyridin-2-ylacetyl)phenyl]quinazolin-8-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-[4-(2-pyridin-2-ylacetyl)phenyl]quinazolin-8-yl]piperidine-1-carboxylate
PubChem CID160519669
Molecular FormulaC31H32N4O3
Molecular Weight508.62 g/mol
Exact Mass508.25
IUPAC Nametert-butyl 3-[5-[4-(2-pyridin-2-ylacetyl)phenyl]quinazolin-8-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccc(-c3ccc(C(=O)Cc4ccccn4)cc3)c3cncnc23)C1
InChIInChI=1S/C31H32N4O3/c1-31(2,3)38-30(37)35-16-6-7-23(19-35)26-14-13-25(27-18-32-20-34-29(26)27)21-9-11-22(12-10-21)28(36)17-24-8-4-5-15-33-24/h4-5,8-15,18,20,23H,6-7,16-17,19H2,1-3H3
InChIKeyDARRIQLVLVCVAP-UHFFFAOYSA-N
XLogP6.23
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[4-(2-pyridin-2-ylacetyl)phenyl]quinazolin-8-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-[4-(2-pyridin-2-ylacetyl)phenyl]quinazolin-8-yl]piperidine-1-carboxylate (CID 160519669) is tert-butyl 3-[5-[4-(2-pyridin-2-ylacetyl)phenyl]quinazolin-8-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-[4-(2-pyridin-2-ylacetyl)phenyl]quinazolin-8-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-[4-(2-pyridin-2-ylacetyl)phenyl]quinazolin-8-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2ccc(-c3ccc(C(=O)Cc4ccccn4)cc3)c3cncnc23)C1.
What is the InChIKey of tert-butyl 3-[5-[4-(2-pyridin-2-ylacetyl)phenyl]quinazolin-8-yl]piperidine-1-carboxylate?
The InChIKey is DARRIQLVLVCVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3/c1-31(2,3)38-30(37)35-16-6-7-23(19-35)26-14-13-25(27-18-32-20-34-29(26)27)21-9-11-22(12-10-21)28(36)17-24-8-4-5-15-33-24/h4-5,8-15,18,20,23H,6-7,16-17,19H2,1-3H3.
What are the key properties of tert-butyl 3-[5-[4-(2-pyridin-2-ylacetyl)phenyl]quinazolin-8-yl]piperidine-1-carboxylate?
tert-butyl 3-[5-[4-(2-pyridin-2-ylacetyl)phenyl]quinazolin-8-yl]piperidine-1-carboxylate has a molecular weight of 508.62 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[4-(2-pyridin-2-ylacetyl)phenyl]quinazolin-8-yl]piperidine-1-carboxylate is sourced from PubChem (CID 160519669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).