(1S,3S,5S)-2-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C22H20Cl2N6O3 — CID 25154412

IUPAC(1S,3S,5S)-2-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESO=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C22H20Cl2N6O3/c23-15-3-1-2-12(6-15)20(31)22(33)30-18-8-13(18)9-19(30)21(32)25-10-14-7-16(24)4-5-17(14)29-11-26-27-28-29/h1-7,11,13,18-20,31H,8-10H2,(H,25,32)/t13-,18-,19-,20+/m0/s1
InChIKeyUHGIVEHQFMCQFH-XCXWGBRNSA-N
MW487.35 g/mol
LogP2.31
Rot. Bonds6

About (1S,3S,5S)-2-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1S,3S,5S)-2-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 25154412) has the molecular formula C22H20Cl2N6O3 and a molecular weight of 487.35 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID25154412
Molecular FormulaC22H20Cl2N6O3
Molecular Weight487.35 g/mol
Exact Mass486.10
IUPAC Name(1S,3S,5S)-2-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESO=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C22H20Cl2N6O3/c23-15-3-1-2-12(6-15)20(31)22(33)30-18-8-13(18)9-19(30)21(32)25-10-14-7-16(24)4-5-17(14)29-11-26-27-28-29/h1-7,11,13,18-20,31H,8-10H2,(H,25,32)/t13-,18-,19-,20+/m0/s1
InChIKeyUHGIVEHQFMCQFH-XCXWGBRNSA-N
XLogP2.31
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.35
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,3S,5S)-2-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1S,3S,5S)-2-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 25154412) is (1S,3S,5S)-2-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1S,3S,5S)-2-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1S,3S,5S)-2-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@H](O)c1cccc(Cl)c1.
What is the InChIKey of (1S,3S,5S)-2-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is UHGIVEHQFMCQFH-XCXWGBRNSA-N. The full InChI is InChI=1S/C22H20Cl2N6O3/c23-15-3-1-2-12(6-15)20(31)22(33)30-18-8-13(18)9-19(30)21(32)25-10-14-7-16(24)4-5-17(14)29-11-26-27-28-29/h1-7,11,13,18-20,31H,8-10H2,(H,25,32)/t13-,18-,19-,20+/m0/s1.
What are the key properties of (1S,3S,5S)-2-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1S,3S,5S)-2-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 487.35 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 25154412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).