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

C38H37N9O4 — CID 67055953

IUPACtert-butyl N-[1-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbonyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)c2nc(-c3cncc(-c4nc(NCc5ccccn5)c5c(-c6ccccc6)cccc5n4)c3)no2)CC1
InChIInChI=1S/C38H37N9O4/c1-38(2,3)50-37(49)42-27-15-18-47(19-16-27)36(48)35-45-33(46-51-35)26-20-25(21-39-22-26)32-43-30-14-9-13-29(24-10-5-4-6-11-24)31(30)34(44-32)41-23-28-12-7-8-17-40-28/h4-14,17,20-22,27H,15-16,18-19,23H2,1-3H3,(H,42,49)(H,41,43,44)
InChIKeyAQQPDZRARIXUNC-UHFFFAOYSA-N
MW683.77 g/mol
LogP6.55
Rot. Bonds8

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

tert-butyl N-[1-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbonyl]piperidin-4-yl]carbamate (PubChem CID 67055953) has the molecular formula C38H37N9O4 and a molecular weight of 683.77 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbonyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbonyl]piperidin-4-yl]carbamate
PubChem CID67055953
Molecular FormulaC38H37N9O4
Molecular Weight683.77 g/mol
Exact Mass683.30
IUPAC Nametert-butyl N-[1-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbonyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)c2nc(-c3cncc(-c4nc(NCc5ccccn5)c5c(-c6ccccc6)cccc5n4)c3)no2)CC1
InChIInChI=1S/C38H37N9O4/c1-38(2,3)50-37(49)42-27-15-18-47(19-16-27)36(48)35-45-33(46-51-35)26-20-25(21-39-22-26)32-43-30-14-9-13-29(24-10-5-4-6-11-24)31(30)34(44-32)41-23-28-12-7-8-17-40-28/h4-14,17,20-22,27H,15-16,18-19,23H2,1-3H3,(H,42,49)(H,41,43,44)
InChIKeyAQQPDZRARIXUNC-UHFFFAOYSA-N
XLogP6.55
TPSA161.15 Ų
H-Bond Donors2
H-Bond Acceptors11
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 ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbonyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbonyl]piperidin-4-yl]carbamate (CID 67055953) is tert-butyl N-[1-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbonyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbonyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbonyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)c2nc(-c3cncc(-c4nc(NCc5ccccn5)c5c(-c6ccccc6)cccc5n4)c3)no2)CC1.
What is the InChIKey of tert-butyl N-[1-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbonyl]piperidin-4-yl]carbamate?
The InChIKey is AQQPDZRARIXUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N9O4/c1-38(2,3)50-37(49)42-27-15-18-47(19-16-27)36(48)35-45-33(46-51-35)26-20-25(21-39-22-26)32-43-30-14-9-13-29(24-10-5-4-6-11-24)31(30)34(44-32)41-23-28-12-7-8-17-40-28/h4-14,17,20-22,27H,15-16,18-19,23H2,1-3H3,(H,42,49)(H,41,43,44).
What are the key properties of tert-butyl N-[1-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbonyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbonyl]piperidin-4-yl]carbamate has a molecular weight of 683.77 g/mol, XLogP of 6.55, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbonyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 67055953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).