(1S,5S,6S)-3-(3,5-dichlorophenyl)-1-methyl-6-phenyl-6-pyridin-4-yl-3-azabicyclo[3.1.0]hexane-2,4-dione

C23H16Cl2N2O2 — CID 129087342

IUPAC(1S,5S,6S)-3-(3,5-dichlorophenyl)-1-methyl-6-phenyl-6-pyridin-4-yl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESC[C@]12C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]1[C@]2(c1ccccc1)c1ccncc1
InChIInChI=1S/C23H16Cl2N2O2/c1-22-19(20(28)27(21(22)29)18-12-16(24)11-17(25)13-18)23(22,14-5-3-2-4-6-14)15-7-9-26-10-8-15/h2-13,19H,1H3/t19-,22-,23+/m1/s1
InChIKeySHSYCBXSKIZORZ-PTUXOGIPSA-N
MW423.30 g/mol
LogP4.88
Rot. Bonds3

About (1S,5S,6S)-3-(3,5-dichlorophenyl)-1-methyl-6-phenyl-6-pyridin-4-yl-3-azabicyclo[3.1.0]hexane-2,4-dione

(1S,5S,6S)-3-(3,5-dichlorophenyl)-1-methyl-6-phenyl-6-pyridin-4-yl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 129087342) has the molecular formula C23H16Cl2N2O2 and a molecular weight of 423.30 g/mol. Its IUPAC name is (1S,5S,6S)-3-(3,5-dichlorophenyl)-1-methyl-6-phenyl-6-pyridin-4-yl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name(1S,5S,6S)-3-(3,5-dichlorophenyl)-1-methyl-6-phenyl-6-pyridin-4-yl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID129087342
Molecular FormulaC23H16Cl2N2O2
Molecular Weight423.30 g/mol
Exact Mass422.06
IUPAC Name(1S,5S,6S)-3-(3,5-dichlorophenyl)-1-methyl-6-phenyl-6-pyridin-4-yl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESC[C@]12C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]1[C@]2(c1ccccc1)c1ccncc1
InChIInChI=1S/C23H16Cl2N2O2/c1-22-19(20(28)27(21(22)29)18-12-16(24)11-17(25)13-18)23(22,14-5-3-2-4-6-14)15-7-9-26-10-8-15/h2-13,19H,1H3/t19-,22-,23+/m1/s1
InChIKeySHSYCBXSKIZORZ-PTUXOGIPSA-N
XLogP4.88
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-3-(3,5-dichlorophenyl)-1-methyl-6-phenyl-6-pyridin-4-yl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of (1S,5S,6S)-3-(3,5-dichlorophenyl)-1-methyl-6-phenyl-6-pyridin-4-yl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 129087342) is (1S,5S,6S)-3-(3,5-dichlorophenyl)-1-methyl-6-phenyl-6-pyridin-4-yl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for (1S,5S,6S)-3-(3,5-dichlorophenyl)-1-methyl-6-phenyl-6-pyridin-4-yl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for (1S,5S,6S)-3-(3,5-dichlorophenyl)-1-methyl-6-phenyl-6-pyridin-4-yl-3-azabicyclo[3.1.0]hexane-2,4-dione is C[C@]12C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]1[C@]2(c1ccccc1)c1ccncc1.
What is the InChIKey of (1S,5S,6S)-3-(3,5-dichlorophenyl)-1-methyl-6-phenyl-6-pyridin-4-yl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is SHSYCBXSKIZORZ-PTUXOGIPSA-N. The full InChI is InChI=1S/C23H16Cl2N2O2/c1-22-19(20(28)27(21(22)29)18-12-16(24)11-17(25)13-18)23(22,14-5-3-2-4-6-14)15-7-9-26-10-8-15/h2-13,19H,1H3/t19-,22-,23+/m1/s1.
What are the key properties of (1S,5S,6S)-3-(3,5-dichlorophenyl)-1-methyl-6-phenyl-6-pyridin-4-yl-3-azabicyclo[3.1.0]hexane-2,4-dione?
(1S,5S,6S)-3-(3,5-dichlorophenyl)-1-methyl-6-phenyl-6-pyridin-4-yl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 423.30 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-3-(3,5-dichlorophenyl)-1-methyl-6-phenyl-6-pyridin-4-yl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 129087342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).