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

C22H21ClN6O3 — CID 25154108

IUPAC(1S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESO=C([C@H](O)c1ccccc1)N1CC[C@@H]2C[C@@]21C(=O)NCc1cc(Cl)ccc1-n1cnnn1
InChIInChI=1S/C22H21ClN6O3/c23-17-6-7-18(29-13-25-26-27-29)15(10-17)12-24-21(32)22-11-16(22)8-9-28(22)20(31)19(30)14-4-2-1-3-5-14/h1-7,10,13,16,19,30H,8-9,11-12H2,(H,24,32)/t16-,19-,22+/m1/s1
InChIKeyNROHNKZCFMDEBN-PERKRYKHSA-N
MW452.90 g/mol
LogP1.66
Rot. Bonds6

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

(1S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 25154108) has the molecular formula C22H21ClN6O3 and a molecular weight of 452.90 g/mol. Its IUPAC name is (1S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(1S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide
PubChem CID25154108
Molecular FormulaC22H21ClN6O3
Molecular Weight452.90 g/mol
Exact Mass452.14
IUPAC Name(1S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESO=C([C@H](O)c1ccccc1)N1CC[C@@H]2C[C@@]21C(=O)NCc1cc(Cl)ccc1-n1cnnn1
InChIInChI=1S/C22H21ClN6O3/c23-17-6-7-18(29-13-25-26-27-29)15(10-17)12-24-21(32)22-11-16(22)8-9-28(22)20(31)19(30)14-4-2-1-3-5-14/h1-7,10,13,16,19,30H,8-9,11-12H2,(H,24,32)/t16-,19-,22+/m1/s1
InChIKeyNROHNKZCFMDEBN-PERKRYKHSA-N
XLogP1.66
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 ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

AZ-12971554
CID 44537923
(1S,2S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 25154104
(1S,2S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-2-phenylacetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 25154105
(1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-2-phenylacetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 25154106
(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
(1S,3S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 25154143
(1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 25154144
(1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 25154145
(1S,3S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 25154146
(1R,3S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 25154182
(1S,3S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 25154183
(1S,2S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 25154184

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (1S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide (CID 25154108) is (1S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (1S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (1S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide is O=C([C@H](O)c1ccccc1)N1CC[C@@H]2C[C@@]21C(=O)NCc1cc(Cl)ccc1-n1cnnn1.
What is the InChIKey of (1S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is NROHNKZCFMDEBN-PERKRYKHSA-N. The full InChI is InChI=1S/C22H21ClN6O3/c23-17-6-7-18(29-13-25-26-27-29)15(10-17)12-24-21(32)22-11-16(22)8-9-28(22)20(31)19(30)14-4-2-1-3-5-14/h1-7,10,13,16,19,30H,8-9,11-12H2,(H,24,32)/t16-,19-,22+/m1/s1.
What are the key properties of (1S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide?
(1S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 452.90 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 25154108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).