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

C22H22ClN7O3 — CID 25154374

IUPAC(1S,3S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-3-pyridin-2-ylpropanoyl]-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)Cc1ccccn1
InChIInChI=1S/C22H22ClN7O3/c23-15-4-5-17(29-12-26-27-28-29)14(7-15)11-25-21(32)19-9-13-8-18(13)30(19)22(33)20(31)10-16-3-1-2-6-24-16/h1-7,12-13,18-20,31H,8-11H2,(H,25,32)/t13-,18-,19-,20+/m0/s1
InChIKeyIQHKNPXFPLVVHT-XCXWGBRNSA-N
MW467.92 g/mol
LogP0.92
Rot. Bonds7

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

(1S,3S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-3-pyridin-2-ylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 25154374) has the molecular formula C22H22ClN7O3 and a molecular weight of 467.92 g/mol. Its IUPAC name is (1S,3S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-3-pyridin-2-ylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1S,3S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-3-pyridin-2-ylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID25154374
Molecular FormulaC22H22ClN7O3
Molecular Weight467.92 g/mol
Exact Mass467.15
IUPAC Name(1S,3S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-3-pyridin-2-ylpropanoyl]-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)Cc1ccccn1
InChIInChI=1S/C22H22ClN7O3/c23-15-4-5-17(29-12-26-27-28-29)14(7-15)11-25-21(32)19-9-13-8-18(13)30(19)22(33)20(31)10-16-3-1-2-6-24-16/h1-7,12-13,18-20,31H,8-11H2,(H,25,32)/t13-,18-,19-,20+/m0/s1
InChIKeyIQHKNPXFPLVVHT-XCXWGBRNSA-N
XLogP0.92
TPSA126.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.92
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,3S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-3-pyridin-2-ylpropanoyl]-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)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-3-pyridin-2-ylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1S,3S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-3-pyridin-2-ylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 25154374) is (1S,3S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-3-pyridin-2-ylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1S,3S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-3-pyridin-2-ylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1S,3S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-3-pyridin-2-ylpropanoyl]-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)Cc1ccccn1.
What is the InChIKey of (1S,3S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-3-pyridin-2-ylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is IQHKNPXFPLVVHT-XCXWGBRNSA-N. The full InChI is InChI=1S/C22H22ClN7O3/c23-15-4-5-17(29-12-26-27-28-29)14(7-15)11-25-21(32)19-9-13-8-18(13)30(19)22(33)20(31)10-16-3-1-2-6-24-16/h1-7,12-13,18-20,31H,8-11H2,(H,25,32)/t13-,18-,19-,20+/m0/s1.
What are the key properties of (1S,3S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-3-pyridin-2-ylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1S,3S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-3-pyridin-2-ylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 467.92 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-3-pyridin-2-ylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 25154374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).