(1S,5R)-6-[[6-chloro-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

C22H24ClN3O5 — CID 170323241

IUPAC(1S,5R)-6-[[6-chloro-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCC(C)(NC(=O)OCc1ccccc1)c1cc(Cl)nc(OC2[C@H]3CN(C(=O)O)C[C@@H]23)c1
InChIInChI=1S/C22H24ClN3O5/c1-22(2,25-20(27)30-12-13-6-4-3-5-7-13)14-8-17(23)24-18(9-14)31-19-15-10-26(21(28)29)11-16(15)19/h3-9,15-16,19H,10-12H2,1-2H3,(H,25,27)(H,28,29)/t15-,16+,19?
InChIKeyKQERIBXKUYDUDR-MCPYQZEQSA-N
MW445.90 g/mol
LogP3.88
Rot. Bonds6

About (1S,5R)-6-[[6-chloro-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

(1S,5R)-6-[[6-chloro-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 170323241) has the molecular formula C22H24ClN3O5 and a molecular weight of 445.90 g/mol. Its IUPAC name is (1S,5R)-6-[[6-chloro-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-6-[[6-chloro-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID170323241
Molecular FormulaC22H24ClN3O5
Molecular Weight445.90 g/mol
Exact Mass445.14
IUPAC Name(1S,5R)-6-[[6-chloro-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCC(C)(NC(=O)OCc1ccccc1)c1cc(Cl)nc(OC2[C@H]3CN(C(=O)O)C[C@@H]23)c1
InChIInChI=1S/C22H24ClN3O5/c1-22(2,25-20(27)30-12-13-6-4-3-5-7-13)14-8-17(23)24-18(9-14)31-19-15-10-26(21(28)29)11-16(15)19/h3-9,15-16,19H,10-12H2,1-2H3,(H,25,27)(H,28,29)/t15-,16+,19?
InChIKeyKQERIBXKUYDUDR-MCPYQZEQSA-N
XLogP3.88
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1S,5R)-6-[[6-chloro-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (1S,5R)-6-[[6-(1-methylcyclopentyl)-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175958852
benzyl N-[2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate
CID 170387652
benzyl N-[2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate
CID 175957776
benzyl N-[2-[2-[[(1S,5R)-6-bicyclo[3.1.0]hexanyl]oxy]-1-oxidopyridin-1-ium-4-yl]propan-2-yl]carbamate
CID 170387672
benzyl N-[2-(3-bromophenyl)propan-2-yl]carbamate
CID 58641875
benzyl N-[2-[2-(2,4-difluorophenyl)-6-[[(1R,5S,6S)-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate
CID 170337417
4-[2-(phenylmethoxycarbonylamino)pent-4-en-2-yl]piperidine-1-carboxylic acid
CID 166757570
benzyl N-[(2S,3R)-3-hydroxy-2-phenylbutan-2-yl]carbamate
CID 11208783
benzyl 2-chloro-6-methoxypyridine-4-carboxylate
CID 172647187
(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid
CID 91321164
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 87939839

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[[6-chloro-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (1S,5R)-6-[[6-chloro-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 170323241) is (1S,5R)-6-[[6-chloro-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (1S,5R)-6-[[6-chloro-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (1S,5R)-6-[[6-chloro-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is CC(C)(NC(=O)OCc1ccccc1)c1cc(Cl)nc(OC2[C@H]3CN(C(=O)O)C[C@@H]23)c1.
What is the InChIKey of (1S,5R)-6-[[6-chloro-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is KQERIBXKUYDUDR-MCPYQZEQSA-N. The full InChI is InChI=1S/C22H24ClN3O5/c1-22(2,25-20(27)30-12-13-6-4-3-5-7-13)14-8-17(23)24-18(9-14)31-19-15-10-26(21(28)29)11-16(15)19/h3-9,15-16,19H,10-12H2,1-2H3,(H,25,27)(H,28,29)/t15-,16+,19?.
What are the key properties of (1S,5R)-6-[[6-chloro-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(1S,5R)-6-[[6-chloro-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 445.90 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-[[6-chloro-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 170323241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).