(6S)-3-[(1S)-1-[4-(1-cyclopropyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one

C29H33N3O4 — CID 42605501

IUPAC(6S)-3-[(1S)-1-[4-(1-cyclopropyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(=O)n(C3CC3)n2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C29H33N3O4/c1-20(21-9-11-22(12-10-21)25-15-16-26(33)32(30-25)24-13-14-24)31-18-17-29(36-27(31)34,19-28(2,3)35)23-7-5-4-6-8-23/h4-12,15-16,20,24,35H,13-14,17-19H2,1-3H3/t20-,29-/m0/s1
InChIKeyGDEYVKYYDNYXSM-WRONEBCDSA-N
MW487.60 g/mol
LogP5.20
Rot. Bonds7

About (6S)-3-[(1S)-1-[4-(1-cyclopropyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one

(6S)-3-[(1S)-1-[4-(1-cyclopropyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (PubChem CID 42605501) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-[4-(1-cyclopropyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-3-[(1S)-1-[4-(1-cyclopropyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
PubChem CID42605501
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Name(6S)-3-[(1S)-1-[4-(1-cyclopropyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(=O)n(C3CC3)n2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C29H33N3O4/c1-20(21-9-11-22(12-10-21)25-15-16-26(33)32(30-25)24-13-14-24)31-18-17-29(36-27(31)34,19-28(2,3)35)23-7-5-4-6-8-23/h4-12,15-16,20,24,35H,13-14,17-19H2,1-3H3/t20-,29-/m0/s1
InChIKeyGDEYVKYYDNYXSM-WRONEBCDSA-N
XLogP5.20
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S)-3-[(1S)-1-[4-(1-cyclopropyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1S)-1-[4-(1-cyclopropyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of (6S)-3-[(1S)-1-[4-(1-cyclopropyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (CID 42605501) is (6S)-3-[(1S)-1-[4-(1-cyclopropyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-3-[(1S)-1-[4-(1-cyclopropyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-3-[(1S)-1-[4-(1-cyclopropyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccc(=O)n(C3CC3)n2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O.
What is the InChIKey of (6S)-3-[(1S)-1-[4-(1-cyclopropyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is GDEYVKYYDNYXSM-WRONEBCDSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-20(21-9-11-22(12-10-21)25-15-16-26(33)32(30-25)24-13-14-24)31-18-17-29(36-27(31)34,19-28(2,3)35)23-7-5-4-6-8-23/h4-12,15-16,20,24,35H,13-14,17-19H2,1-3H3/t20-,29-/m0/s1.
What are the key properties of (6S)-3-[(1S)-1-[4-(1-cyclopropyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
(6S)-3-[(1S)-1-[4-(1-cyclopropyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 487.60 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(1S)-1-[4-(1-cyclopropyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 42605501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).