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

C22H21ClN6O3 — CID 25154107

IUPAC(1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-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)c1ccccc1
InChIInChI=1S/C22H21ClN6O3/c23-16-6-7-17(28-12-25-26-27-28)15(8-16)11-24-21(31)19-10-14-9-18(14)29(19)22(32)20(30)13-4-2-1-3-5-13/h1-8,12,14,18-20,30H,9-11H2,(H,24,31)/t14-,18-,19+,20-/m1/s1
InChIKeyLDLADLRJIZAMTO-PPRPKMEESA-N
MW452.90 g/mol
LogP1.65
Rot. Bonds6

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

(1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 25154107) has the molecular formula C22H21ClN6O3 and a molecular weight of 452.90 g/mol. Its IUPAC name is (1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID25154107
Molecular FormulaC22H21ClN6O3
Molecular Weight452.90 g/mol
Exact Mass452.14
IUPAC Name(1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-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)c1ccccc1
InChIInChI=1S/C22H21ClN6O3/c23-16-6-7-17(28-12-25-26-27-28)15(8-16)11-24-21(31)19-10-14-9-18(14)29(19)22(32)20(30)13-4-2-1-3-5-13/h1-8,12,14,18-20,30H,9-11H2,(H,24,31)/t14-,18-,19+,20-/m1/s1
InChIKeyLDLADLRJIZAMTO-PPRPKMEESA-N
XLogP1.65
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 25154107) is (1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-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)c1ccccc1.
What is the InChIKey of (1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is LDLADLRJIZAMTO-PPRPKMEESA-N. The full InChI is InChI=1S/C22H21ClN6O3/c23-16-6-7-17(28-12-25-26-27-28)15(8-16)11-24-21(31)19-10-14-9-18(14)29(19)22(32)20(30)13-4-2-1-3-5-13/h1-8,12,14,18-20,30H,9-11H2,(H,24,31)/t14-,18-,19+,20-/m1/s1.
What are the key properties of (1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 452.90 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 25154107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).