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

C24H32N2O3 — CID 71474889

IUPAC(1S,5R,7R)-10,10-dimethyl-2-[(E)-[(3R)-3-methyl-1-phenylmethoxyhex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
SMILESC=CC[C@@H](C)/C(COCc1ccccc1)=N\N1C(=O)O[C@@H]2C[C@H]3CC[C@]21C3(C)C
InChIInChI=1S/C24H32N2O3/c1-5-9-17(2)20(16-28-15-18-10-7-6-8-11-18)25-26-22(27)29-21-14-19-12-13-24(21,26)23(19,3)4/h5-8,10-11,17,19,21H,1,9,12-16H2,2-4H3/b25-20-/t17-,19-,21-,24-/m1/s1
InChIKeyDFDHMGUKRSQWDJ-VOCUEMMGSA-N
MW396.53 g/mol
LogP5.17
Rot. Bonds8

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

(1S,5R,7R)-10,10-dimethyl-2-[(E)-[(3R)-3-methyl-1-phenylmethoxyhex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one (PubChem CID 71474889) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is (1S,5R,7R)-10,10-dimethyl-2-[(E)-[(3R)-3-methyl-1-phenylmethoxyhex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one.

Molecular Properties

Compound Name(1S,5R,7R)-10,10-dimethyl-2-[(E)-[(3R)-3-methyl-1-phenylmethoxyhex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
PubChem CID71474889
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name(1S,5R,7R)-10,10-dimethyl-2-[(E)-[(3R)-3-methyl-1-phenylmethoxyhex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
SMILESC=CC[C@@H](C)/C(COCc1ccccc1)=N\N1C(=O)O[C@@H]2C[C@H]3CC[C@]21C3(C)C
InChIInChI=1S/C24H32N2O3/c1-5-9-17(2)20(16-28-15-18-10-7-6-8-11-18)25-26-22(27)29-21-14-19-12-13-24(21,26)23(19,3)4/h5-8,10-11,17,19,21H,1,9,12-16H2,2-4H3/b25-20-/t17-,19-,21-,24-/m1/s1
InChIKeyDFDHMGUKRSQWDJ-VOCUEMMGSA-N
XLogP5.17
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-10,10-dimethyl-2-[(E)-[(3R)-3-methyl-1-phenylmethoxyhex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The IUPAC name of (1S,5R,7R)-10,10-dimethyl-2-[(E)-[(3R)-3-methyl-1-phenylmethoxyhex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one (CID 71474889) is (1S,5R,7R)-10,10-dimethyl-2-[(E)-[(3R)-3-methyl-1-phenylmethoxyhex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one.
What is the SMILES notation for (1S,5R,7R)-10,10-dimethyl-2-[(E)-[(3R)-3-methyl-1-phenylmethoxyhex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The canonical SMILES for (1S,5R,7R)-10,10-dimethyl-2-[(E)-[(3R)-3-methyl-1-phenylmethoxyhex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one is C=CC[C@@H](C)/C(COCc1ccccc1)=N\N1C(=O)O[C@@H]2C[C@H]3CC[C@]21C3(C)C.
What is the InChIKey of (1S,5R,7R)-10,10-dimethyl-2-[(E)-[(3R)-3-methyl-1-phenylmethoxyhex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The InChIKey is DFDHMGUKRSQWDJ-VOCUEMMGSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-5-9-17(2)20(16-28-15-18-10-7-6-8-11-18)25-26-22(27)29-21-14-19-12-13-24(21,26)23(19,3)4/h5-8,10-11,17,19,21H,1,9,12-16H2,2-4H3/b25-20-/t17-,19-,21-,24-/m1/s1.
What are the key properties of (1S,5R,7R)-10,10-dimethyl-2-[(E)-[(3R)-3-methyl-1-phenylmethoxyhex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
(1S,5R,7R)-10,10-dimethyl-2-[(E)-[(3R)-3-methyl-1-phenylmethoxyhex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one has a molecular weight of 396.53 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-10,10-dimethyl-2-[(E)-[(3R)-3-methyl-1-phenylmethoxyhex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one is sourced from PubChem (CID 71474889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).