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

C30H35N3O4 — CID 42605500

IUPAC(6S)-3-[(1S)-1-[4-[1-(cyclopropylmethyl)-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(CC3CC3)n2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C30H35N3O4/c1-21(23-11-13-24(14-12-23)26-15-16-27(34)33(31-26)19-22-9-10-22)32-18-17-30(37-28(32)35,20-29(2,3)36)25-7-5-4-6-8-25/h4-8,11-16,21-22,36H,9-10,17-20H2,1-3H3/t21-,30-/m0/s1
InChIKeyIYVALPSKVAMDMH-JRPXNJEYSA-N
MW501.63 g/mol
LogP5.28
Rot. Bonds8

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

(6S)-3-[(1S)-1-[4-[1-(cyclopropylmethyl)-6-oxopyridazin-3-yl]phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (PubChem CID 42605500) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-[4-[1-(cyclopropylmethyl)-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-(cyclopropylmethyl)-6-oxopyridazin-3-yl]phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
PubChem CID42605500
Molecular FormulaC30H35N3O4
Molecular Weight501.63 g/mol
Exact Mass501.26
IUPAC Name(6S)-3-[(1S)-1-[4-[1-(cyclopropylmethyl)-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(CC3CC3)n2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C30H35N3O4/c1-21(23-11-13-24(14-12-23)26-15-16-27(34)33(31-26)19-22-9-10-22)32-18-17-30(37-28(32)35,20-29(2,3)36)25-7-5-4-6-8-25/h4-8,11-16,21-22,36H,9-10,17-20H2,1-3H3/t21-,30-/m0/s1
InChIKeyIYVALPSKVAMDMH-JRPXNJEYSA-N
XLogP5.28
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S)-3-[(1S)-1-[4-[1-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-6-oxopyridazin-3-yl]phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (CID 42605500) is (6S)-3-[(1S)-1-[4-[1-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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(CC3CC3)n2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O.
What is the InChIKey of (6S)-3-[(1S)-1-[4-[1-(cyclopropylmethyl)-6-oxopyridazin-3-yl]phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is IYVALPSKVAMDMH-JRPXNJEYSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-21(23-11-13-24(14-12-23)26-15-16-27(34)33(31-26)19-22-9-10-22)32-18-17-30(37-28(32)35,20-29(2,3)36)25-7-5-4-6-8-25/h4-8,11-16,21-22,36H,9-10,17-20H2,1-3H3/t21-,30-/m0/s1.
What are the key properties of (6S)-3-[(1S)-1-[4-[1-(cyclopropylmethyl)-6-oxopyridazin-3-yl]phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
(6S)-3-[(1S)-1-[4-[1-(cyclopropylmethyl)-6-oxopyridazin-3-yl]phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 501.63 g/mol, XLogP of 5.28, 8 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-(cyclopropylmethyl)-6-oxopyridazin-3-yl]phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 42605500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).