(3E)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one

C20H26N2O4S — CID 134920672

IUPAC(3E)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one
SMILESCC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N(C(=O)C/C=N/OCc1ccccc1)[C@H]3C2
InChIInChI=1S/C20H26N2O4S/c1-19(2)16-8-10-20(19)14-27(24,25)22(17(20)12-16)18(23)9-11-21-26-13-15-6-4-3-5-7-15/h3-7,11,16-17H,8-10,12-14H2,1-2H3/b21-11+/t16-,17-,20-/m0/s1
InChIKeySNSIGNSULVHDQT-YXFUTMDZSA-N
MW390.51 g/mol
LogP2.95
Rot. Bonds5

About (3E)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one

(3E)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one (PubChem CID 134920672) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is (3E)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one.

Molecular Properties

Compound Name(3E)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one
PubChem CID134920672
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name(3E)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one
SMILESCC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N(C(=O)C/C=N/OCc1ccccc1)[C@H]3C2
InChIInChI=1S/C20H26N2O4S/c1-19(2)16-8-10-20(19)14-27(24,25)22(17(20)12-16)18(23)9-11-21-26-13-15-6-4-3-5-7-15/h3-7,11,16-17H,8-10,12-14H2,1-2H3/b21-11+/t16-,17-,20-/m0/s1
InChIKeySNSIGNSULVHDQT-YXFUTMDZSA-N
XLogP2.95
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one?
The IUPAC name of (3E)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one (CID 134920672) is (3E)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one.
What is the SMILES notation for (3E)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one?
The canonical SMILES for (3E)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one is CC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N(C(=O)C/C=N/OCc1ccccc1)[C@H]3C2.
What is the InChIKey of (3E)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one?
The InChIKey is SNSIGNSULVHDQT-YXFUTMDZSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-19(2)16-8-10-20(19)14-27(24,25)22(17(20)12-16)18(23)9-11-21-26-13-15-6-4-3-5-7-15/h3-7,11,16-17H,8-10,12-14H2,1-2H3/b21-11+/t16-,17-,20-/m0/s1.
What are the key properties of (3E)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one?
(3E)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one has a molecular weight of 390.51 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one is sourced from PubChem (CID 134920672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).