tert-butyl N-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbonyl]-N-piperidin-4-ylcarbamate

C38H37N9O4 — CID 67055955

IUPACtert-butyl N-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbonyl]-N-piperidin-4-ylcarbamate
SMILESCC(C)(C)OC(=O)N(C(=O)c1nc(-c2cncc(-c3nc(NCc4ccccn4)c4c(-c5ccccc5)cccc4n3)c2)no1)C1CCNCC1
InChIInChI=1S/C38H37N9O4/c1-38(2,3)50-37(49)47(28-15-18-39-19-16-28)36(48)35-45-33(46-51-35)26-20-25(21-40-22-26)32-43-30-14-9-13-29(24-10-5-4-6-11-24)31(30)34(44-32)42-23-27-12-7-8-17-41-27/h4-14,17,20-22,28,39H,15-16,18-19,23H2,1-3H3,(H,42,43,44)
InChIKeyQBEZWRXYAOZAKE-UHFFFAOYSA-N
MW683.77 g/mol
LogP6.55
Rot. Bonds8

About tert-butyl N-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbonyl]-N-piperidin-4-ylcarbamate

tert-butyl N-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbonyl]-N-piperidin-4-ylcarbamate (PubChem CID 67055955) has the molecular formula C38H37N9O4 and a molecular weight of 683.77 g/mol. Its IUPAC name is tert-butyl N-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbonyl]-N-piperidin-4-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbonyl]-N-piperidin-4-ylcarbamate
PubChem CID67055955
Molecular FormulaC38H37N9O4
Molecular Weight683.77 g/mol
Exact Mass683.30
IUPAC Nametert-butyl N-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbonyl]-N-piperidin-4-ylcarbamate
SMILESCC(C)(C)OC(=O)N(C(=O)c1nc(-c2cncc(-c3nc(NCc4ccccn4)c4c(-c5ccccc5)cccc4n3)c2)no1)C1CCNCC1
InChIInChI=1S/C38H37N9O4/c1-38(2,3)50-37(49)47(28-15-18-39-19-16-28)36(48)35-45-33(46-51-35)26-20-25(21-40-22-26)32-43-30-14-9-13-29(24-10-5-4-6-11-24)31(30)34(44-32)42-23-27-12-7-8-17-41-27/h4-14,17,20-22,28,39H,15-16,18-19,23H2,1-3H3,(H,42,43,44)
InChIKeyQBEZWRXYAOZAKE-UHFFFAOYSA-N
XLogP6.55
TPSA161.15 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500683.77
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbonyl]-N-piperidin-4-ylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbonyl]-N-piperidin-4-ylcarbamate?
The IUPAC name of tert-butyl N-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbonyl]-N-piperidin-4-ylcarbamate (CID 67055955) is tert-butyl N-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbonyl]-N-piperidin-4-ylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbonyl]-N-piperidin-4-ylcarbamate?
The canonical SMILES for tert-butyl N-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbonyl]-N-piperidin-4-ylcarbamate is CC(C)(C)OC(=O)N(C(=O)c1nc(-c2cncc(-c3nc(NCc4ccccn4)c4c(-c5ccccc5)cccc4n3)c2)no1)C1CCNCC1.
What is the InChIKey of tert-butyl N-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbonyl]-N-piperidin-4-ylcarbamate?
The InChIKey is QBEZWRXYAOZAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N9O4/c1-38(2,3)50-37(49)47(28-15-18-39-19-16-28)36(48)35-45-33(46-51-35)26-20-25(21-40-22-26)32-43-30-14-9-13-29(24-10-5-4-6-11-24)31(30)34(44-32)42-23-27-12-7-8-17-41-27/h4-14,17,20-22,28,39H,15-16,18-19,23H2,1-3H3,(H,42,43,44).
What are the key properties of tert-butyl N-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbonyl]-N-piperidin-4-ylcarbamate?
tert-butyl N-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbonyl]-N-piperidin-4-ylcarbamate has a molecular weight of 683.77 g/mol, XLogP of 6.55, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbonyl]-N-piperidin-4-ylcarbamate is sourced from PubChem (CID 67055955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).