(1S,5R,7R)-2-[(Z)-[(1R,2S)-1-hydroxy-2-methyl-1-phenylpentan-3-ylidene]amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one

C22H30N2O3 — CID 139183385

IUPAC(1S,5R,7R)-2-[(Z)-[(1R,2S)-1-hydroxy-2-methyl-1-phenylpentan-3-ylidene]amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
SMILESCC/C(=N/N1C(=O)O[C@@H]2C[C@H]3CC[C@]21C3(C)C)[C@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C22H30N2O3/c1-5-17(14(2)19(25)15-9-7-6-8-10-15)23-24-20(26)27-18-13-16-11-12-22(18,24)21(16,3)4/h6-10,14,16,18-19,25H,5,11-13H2,1-4H3/b23-17-/t14-,16+,18+,19+,22+/m0/s1
InChIKeyFNCNEZVHGVPCQV-BKQQUJTFSA-N
MW370.49 g/mol
LogP4.52
Rot. Bonds5

About (1S,5R,7R)-2-[(Z)-[(1R,2S)-1-hydroxy-2-methyl-1-phenylpentan-3-ylidene]amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one

(1S,5R,7R)-2-[(Z)-[(1R,2S)-1-hydroxy-2-methyl-1-phenylpentan-3-ylidene]amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one (PubChem CID 139183385) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is (1S,5R,7R)-2-[(Z)-[(1R,2S)-1-hydroxy-2-methyl-1-phenylpentan-3-ylidene]amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one.

Molecular Properties

Compound Name(1S,5R,7R)-2-[(Z)-[(1R,2S)-1-hydroxy-2-methyl-1-phenylpentan-3-ylidene]amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
PubChem CID139183385
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name(1S,5R,7R)-2-[(Z)-[(1R,2S)-1-hydroxy-2-methyl-1-phenylpentan-3-ylidene]amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
SMILESCC/C(=N/N1C(=O)O[C@@H]2C[C@H]3CC[C@]21C3(C)C)[C@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C22H30N2O3/c1-5-17(14(2)19(25)15-9-7-6-8-10-15)23-24-20(26)27-18-13-16-11-12-22(18,24)21(16,3)4/h6-10,14,16,18-19,25H,5,11-13H2,1-4H3/b23-17-/t14-,16+,18+,19+,22+/m0/s1
InChIKeyFNCNEZVHGVPCQV-BKQQUJTFSA-N
XLogP4.52
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-2-[(Z)-[(1R,2S)-1-hydroxy-2-methyl-1-phenylpentan-3-ylidene]amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The IUPAC name of (1S,5R,7R)-2-[(Z)-[(1R,2S)-1-hydroxy-2-methyl-1-phenylpentan-3-ylidene]amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one (CID 139183385) is (1S,5R,7R)-2-[(Z)-[(1R,2S)-1-hydroxy-2-methyl-1-phenylpentan-3-ylidene]amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one.
What is the SMILES notation for (1S,5R,7R)-2-[(Z)-[(1R,2S)-1-hydroxy-2-methyl-1-phenylpentan-3-ylidene]amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The canonical SMILES for (1S,5R,7R)-2-[(Z)-[(1R,2S)-1-hydroxy-2-methyl-1-phenylpentan-3-ylidene]amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one is CC/C(=N/N1C(=O)O[C@@H]2C[C@H]3CC[C@]21C3(C)C)[C@H](C)[C@@H](O)c1ccccc1.
What is the InChIKey of (1S,5R,7R)-2-[(Z)-[(1R,2S)-1-hydroxy-2-methyl-1-phenylpentan-3-ylidene]amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The InChIKey is FNCNEZVHGVPCQV-BKQQUJTFSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-5-17(14(2)19(25)15-9-7-6-8-10-15)23-24-20(26)27-18-13-16-11-12-22(18,24)21(16,3)4/h6-10,14,16,18-19,25H,5,11-13H2,1-4H3/b23-17-/t14-,16+,18+,19+,22+/m0/s1.
What are the key properties of (1S,5R,7R)-2-[(Z)-[(1R,2S)-1-hydroxy-2-methyl-1-phenylpentan-3-ylidene]amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
(1S,5R,7R)-2-[(Z)-[(1R,2S)-1-hydroxy-2-methyl-1-phenylpentan-3-ylidene]amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one has a molecular weight of 370.49 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-2-[(Z)-[(1R,2S)-1-hydroxy-2-methyl-1-phenylpentan-3-ylidene]amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one is sourced from PubChem (CID 139183385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).