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

C39H41N9O4 — CID 138643455

IUPACtert-butyl N-[1-[3-[(2E,4E)-5-(methylideneamino)-4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]penta-2,4-dien-2-yl]-1,2,4-oxadiazole-5-carbonyl]piperidin-4-yl]carbamate
SMILESC=N/C=C(\C=C(/C)c1noc(C(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)n1)c1nc(NCc2ccccn2)c2c(-c3ccccc3)cccc2n1
InChIInChI=1S/C39H41N9O4/c1-25(33-46-36(52-47-33)37(49)48-20-17-28(18-21-48)43-38(50)51-39(2,3)4)22-27(23-40-5)34-44-31-16-11-15-30(26-12-7-6-8-13-26)32(31)35(45-34)42-24-29-14-9-10-19-41-29/h6-16,19,22-23,28H,5,17-18,20-21,24H2,1-4H3,(H,43,50)(H,42,44,45)/b25-22+,27-23+
InChIKeyWYLBEASMWGSRGX-ZCXUZHAZSA-N
MW699.82 g/mol
LogP6.96
Rot. Bonds10

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

tert-butyl N-[1-[3-[(2E,4E)-5-(methylideneamino)-4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]penta-2,4-dien-2-yl]-1,2,4-oxadiazole-5-carbonyl]piperidin-4-yl]carbamate (PubChem CID 138643455) has the molecular formula C39H41N9O4 and a molecular weight of 699.82 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[(2E,4E)-5-(methylideneamino)-4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]penta-2,4-dien-2-yl]-1,2,4-oxadiazole-5-carbonyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[(2E,4E)-5-(methylideneamino)-4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]penta-2,4-dien-2-yl]-1,2,4-oxadiazole-5-carbonyl]piperidin-4-yl]carbamate
PubChem CID138643455
Molecular FormulaC39H41N9O4
Molecular Weight699.82 g/mol
Exact Mass699.33
IUPAC Nametert-butyl N-[1-[3-[(2E,4E)-5-(methylideneamino)-4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]penta-2,4-dien-2-yl]-1,2,4-oxadiazole-5-carbonyl]piperidin-4-yl]carbamate
SMILESC=N/C=C(\C=C(/C)c1noc(C(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)n1)c1nc(NCc2ccccn2)c2c(-c3ccccc3)cccc2n1
InChIInChI=1S/C39H41N9O4/c1-25(33-46-36(52-47-33)37(49)48-20-17-28(18-21-48)43-38(50)51-39(2,3)4)22-27(23-40-5)34-44-31-16-11-15-30(26-12-7-6-8-13-26)32(31)35(45-34)42-24-29-14-9-10-19-41-29/h6-16,19,22-23,28H,5,17-18,20-21,24H2,1-4H3,(H,43,50)(H,42,44,45)/b25-22+,27-23+
InChIKeyWYLBEASMWGSRGX-ZCXUZHAZSA-N
XLogP6.96
TPSA160.62 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.82
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[(2E,4E)-5-(methylideneamino)-4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]penta-2,4-dien-2-yl]-1,2,4-oxadiazole-5-carbonyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[(2E,4E)-5-(methylideneamino)-4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]penta-2,4-dien-2-yl]-1,2,4-oxadiazole-5-carbonyl]piperidin-4-yl]carbamate (CID 138643455) is tert-butyl N-[1-[3-[(2E,4E)-5-(methylideneamino)-4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]penta-2,4-dien-2-yl]-1,2,4-oxadiazole-5-carbonyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[(2E,4E)-5-(methylideneamino)-4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]penta-2,4-dien-2-yl]-1,2,4-oxadiazole-5-carbonyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[(2E,4E)-5-(methylideneamino)-4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]penta-2,4-dien-2-yl]-1,2,4-oxadiazole-5-carbonyl]piperidin-4-yl]carbamate is C=N/C=C(\C=C(/C)c1noc(C(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)n1)c1nc(NCc2ccccn2)c2c(-c3ccccc3)cccc2n1.
What is the InChIKey of tert-butyl N-[1-[3-[(2E,4E)-5-(methylideneamino)-4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]penta-2,4-dien-2-yl]-1,2,4-oxadiazole-5-carbonyl]piperidin-4-yl]carbamate?
The InChIKey is WYLBEASMWGSRGX-ZCXUZHAZSA-N. The full InChI is InChI=1S/C39H41N9O4/c1-25(33-46-36(52-47-33)37(49)48-20-17-28(18-21-48)43-38(50)51-39(2,3)4)22-27(23-40-5)34-44-31-16-11-15-30(26-12-7-6-8-13-26)32(31)35(45-34)42-24-29-14-9-10-19-41-29/h6-16,19,22-23,28H,5,17-18,20-21,24H2,1-4H3,(H,43,50)(H,42,44,45)/b25-22+,27-23+.
What are the key properties of tert-butyl N-[1-[3-[(2E,4E)-5-(methylideneamino)-4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]penta-2,4-dien-2-yl]-1,2,4-oxadiazole-5-carbonyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[3-[(2E,4E)-5-(methylideneamino)-4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]penta-2,4-dien-2-yl]-1,2,4-oxadiazole-5-carbonyl]piperidin-4-yl]carbamate has a molecular weight of 699.82 g/mol, XLogP of 6.96, 10 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-[(2E,4E)-5-(methylideneamino)-4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]penta-2,4-dien-2-yl]-1,2,4-oxadiazole-5-carbonyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 138643455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).