(5S)-7-[4-(4-methoxyphenyl)oxane-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

C25H28N2O5 — CID 124979077

IUPAC(5S)-7-[4-(4-methoxyphenyl)oxane-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESCOc1ccc(C2(C(=O)N3CC[C@]4(C3)CN(c3ccccc3)C(=O)O4)CCOCC2)cc1
InChIInChI=1S/C25H28N2O5/c1-30-21-9-7-19(8-10-21)25(12-15-31-16-13-25)22(28)26-14-11-24(17-26)18-27(23(29)32-24)20-5-3-2-4-6-20/h2-10H,11-18H2,1H3/t24-/m0/s1
InChIKeyLYLBNLYMSXLXPA-DEOSSOPVSA-N
MW436.51 g/mol
LogP3.37
Rot. Bonds4

About (5S)-7-[4-(4-methoxyphenyl)oxane-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

(5S)-7-[4-(4-methoxyphenyl)oxane-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (PubChem CID 124979077) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is (5S)-7-[4-(4-methoxyphenyl)oxane-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(5S)-7-[4-(4-methoxyphenyl)oxane-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
PubChem CID124979077
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name(5S)-7-[4-(4-methoxyphenyl)oxane-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESCOc1ccc(C2(C(=O)N3CC[C@]4(C3)CN(c3ccccc3)C(=O)O4)CCOCC2)cc1
InChIInChI=1S/C25H28N2O5/c1-30-21-9-7-19(8-10-21)25(12-15-31-16-13-25)22(28)26-14-11-24(17-26)18-27(23(29)32-24)20-5-3-2-4-6-20/h2-10H,11-18H2,1H3/t24-/m0/s1
InChIKeyLYLBNLYMSXLXPA-DEOSSOPVSA-N
XLogP3.37
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-[4-(4-methoxyphenyl)oxane-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The IUPAC name of (5S)-7-[4-(4-methoxyphenyl)oxane-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (CID 124979077) is (5S)-7-[4-(4-methoxyphenyl)oxane-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.
What is the SMILES notation for (5S)-7-[4-(4-methoxyphenyl)oxane-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The canonical SMILES for (5S)-7-[4-(4-methoxyphenyl)oxane-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is COc1ccc(C2(C(=O)N3CC[C@]4(C3)CN(c3ccccc3)C(=O)O4)CCOCC2)cc1.
What is the InChIKey of (5S)-7-[4-(4-methoxyphenyl)oxane-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The InChIKey is LYLBNLYMSXLXPA-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-30-21-9-7-19(8-10-21)25(12-15-31-16-13-25)22(28)26-14-11-24(17-26)18-27(23(29)32-24)20-5-3-2-4-6-20/h2-10H,11-18H2,1H3/t24-/m0/s1.
What are the key properties of (5S)-7-[4-(4-methoxyphenyl)oxane-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
(5S)-7-[4-(4-methoxyphenyl)oxane-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one has a molecular weight of 436.51 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[4-(4-methoxyphenyl)oxane-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is sourced from PubChem (CID 124979077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).