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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Related Compounds

4-[8-(1-formylpiperidin-3-yl)quinazolin-5-yl]-N-pyridin-2-ylbenzamide
CID 166829125
4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid
CID 110162076
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl 4-(2-pyridin-2-ylacetyl)piperidine-1-carboxylate
CID 46941819
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl (3S)-3-(pyridin-2-ylmethylsulfonylmethyl)piperidine-1-carboxylate
CID 97172528
tert-butyl (3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
CID 137358288
tert-butyl (3S)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate
CID 124566469
1-[(3R)-3-(2-methylphenyl)piperidin-1-yl]-2-pyridin-2-ylethanone
CID 99973517
tert-butyl 3-[cyclopropyl(pyridin-2-ylmethyl)carbamoyl]piperidine-1-carboxylate
CID 55441174
3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid
CID 175660564
tert-butyl 3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647426

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).