N-tert-butyl-6-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxamide

C31H38N4O4 — CID 67019726

IUPACN-tert-butyl-6-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxamide
SMILESC[C@@H](c1ccc(-c2ccc(C(=O)NC(C)(C)C)nn2)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C31H38N4O4/c1-21(35-19-18-31(39-28(35)37,20-30(5,6)38)24-10-8-7-9-11-24)22-12-14-23(15-13-22)25-16-17-26(34-33-25)27(36)32-29(2,3)4/h7-17,21,38H,18-20H2,1-6H3,(H,32,36)/t21-,31?/m0/s1
InChIKeyUIGPMUACILGINQ-FEAGIOCNSA-N
MW530.67 g/mol
LogP5.63
Rot. Bonds7

About N-tert-butyl-6-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxamide

N-tert-butyl-6-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxamide (PubChem CID 67019726) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is N-tert-butyl-6-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-6-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxamide
PubChem CID67019726
Molecular FormulaC31H38N4O4
Molecular Weight530.67 g/mol
Exact Mass530.29
IUPAC NameN-tert-butyl-6-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxamide
SMILESC[C@@H](c1ccc(-c2ccc(C(=O)NC(C)(C)C)nn2)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C31H38N4O4/c1-21(35-19-18-31(39-28(35)37,20-30(5,6)38)24-10-8-7-9-11-24)22-12-14-23(15-13-22)25-16-17-26(34-33-25)27(36)32-29(2,3)4/h7-17,21,38H,18-20H2,1-6H3,(H,32,36)/t21-,31?/m0/s1
InChIKeyUIGPMUACILGINQ-FEAGIOCNSA-N
XLogP5.63
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxamide?
The IUPAC name of N-tert-butyl-6-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxamide (CID 67019726) is N-tert-butyl-6-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxamide.
What is the SMILES notation for N-tert-butyl-6-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxamide?
The canonical SMILES for N-tert-butyl-6-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxamide is C[C@@H](c1ccc(-c2ccc(C(=O)NC(C)(C)C)nn2)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O.
What is the InChIKey of N-tert-butyl-6-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxamide?
The InChIKey is UIGPMUACILGINQ-FEAGIOCNSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-21(35-19-18-31(39-28(35)37,20-30(5,6)38)24-10-8-7-9-11-24)22-12-14-23(15-13-22)25-16-17-26(34-33-25)27(36)32-29(2,3)4/h7-17,21,38H,18-20H2,1-6H3,(H,32,36)/t21-,31?/m0/s1.
What are the key properties of N-tert-butyl-6-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxamide?
N-tert-butyl-6-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxamide has a molecular weight of 530.67 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 67019726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).