(3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-naphthalen-2-yl-1-[(1S)-1-phenylethyl]azetidin-2-one

C31H37NO2 — CID 118717245

IUPAC(3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-naphthalen-2-yl-1-[(1S)-1-phenylethyl]azetidin-2-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1C(=O)N([C@@H](C)c2ccccc2)[C@@H]1c1ccc2ccccc2c1
InChIInChI=1S/C31H37NO2/c1-20(2)27-17-14-21(3)18-28(27)34-30-29(26-16-15-24-12-8-9-13-25(24)19-26)32(31(30)33)22(4)23-10-6-5-7-11-23/h5-13,15-16,19-22,27-30H,14,17-18H2,1-4H3/t21-,22+,27+,28-,29-,30+/m1/s1
InChIKeyDNPBLOXRRXBJGO-GWUDPXHRSA-N
MW455.64 g/mol
LogP7.33
Rot. Bonds6

About (3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-naphthalen-2-yl-1-[(1S)-1-phenylethyl]azetidin-2-one

(3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-naphthalen-2-yl-1-[(1S)-1-phenylethyl]azetidin-2-one (PubChem CID 118717245) has the molecular formula C31H37NO2 and a molecular weight of 455.64 g/mol. Its IUPAC name is (3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-naphthalen-2-yl-1-[(1S)-1-phenylethyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-naphthalen-2-yl-1-[(1S)-1-phenylethyl]azetidin-2-one
PubChem CID118717245
Molecular FormulaC31H37NO2
Molecular Weight455.64 g/mol
Exact Mass455.28
IUPAC Name(3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-naphthalen-2-yl-1-[(1S)-1-phenylethyl]azetidin-2-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1C(=O)N([C@@H](C)c2ccccc2)[C@@H]1c1ccc2ccccc2c1
InChIInChI=1S/C31H37NO2/c1-20(2)27-17-14-21(3)18-28(27)34-30-29(26-16-15-24-12-8-9-13-25(24)19-26)32(31(30)33)22(4)23-10-6-5-7-11-23/h5-13,15-16,19-22,27-30H,14,17-18H2,1-4H3/t21-,22+,27+,28-,29-,30+/m1/s1
InChIKeyDNPBLOXRRXBJGO-GWUDPXHRSA-N
XLogP7.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-naphthalen-2-yl-1-[(1S)-1-phenylethyl]azetidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-naphthalen-2-yl-1-[(1S)-1-phenylethyl]azetidin-2-one?
The IUPAC name of (3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-naphthalen-2-yl-1-[(1S)-1-phenylethyl]azetidin-2-one (CID 118717245) is (3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-naphthalen-2-yl-1-[(1S)-1-phenylethyl]azetidin-2-one.
What is the SMILES notation for (3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-naphthalen-2-yl-1-[(1S)-1-phenylethyl]azetidin-2-one?
The canonical SMILES for (3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-naphthalen-2-yl-1-[(1S)-1-phenylethyl]azetidin-2-one is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1C(=O)N([C@@H](C)c2ccccc2)[C@@H]1c1ccc2ccccc2c1.
What is the InChIKey of (3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-naphthalen-2-yl-1-[(1S)-1-phenylethyl]azetidin-2-one?
The InChIKey is DNPBLOXRRXBJGO-GWUDPXHRSA-N. The full InChI is InChI=1S/C31H37NO2/c1-20(2)27-17-14-21(3)18-28(27)34-30-29(26-16-15-24-12-8-9-13-25(24)19-26)32(31(30)33)22(4)23-10-6-5-7-11-23/h5-13,15-16,19-22,27-30H,14,17-18H2,1-4H3/t21-,22+,27+,28-,29-,30+/m1/s1.
What are the key properties of (3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-naphthalen-2-yl-1-[(1S)-1-phenylethyl]azetidin-2-one?
(3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-naphthalen-2-yl-1-[(1S)-1-phenylethyl]azetidin-2-one has a molecular weight of 455.64 g/mol, XLogP of 7.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-naphthalen-2-yl-1-[(1S)-1-phenylethyl]azetidin-2-one is sourced from PubChem (CID 118717245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).