N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[(3-fluorocyclopentyl)amino]piperidine-4-carboxamide

C27H47ClFN5O4 — CID 167367643

IUPACN-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[(3-fluorocyclopentyl)amino]piperidine-4-carboxamide
SMILESO=C(NC[C@H](O)CN1CCC2C(CCC(OCC3CNCO3)C2Cl)C1)C1CCNC(NC2CCC(F)C2)C1
InChIInChI=1S/C27H47ClFN5O4/c28-26-23-6-8-34(13-18(23)1-4-24(26)37-15-22-12-30-16-38-22)14-21(35)11-32-27(36)17-5-7-31-25(9-17)33-20-3-2-19(29)10-20/h17-26,30-31,33,35H,1-16H2,(H,32,36)/t17?,18?,19?,20?,21-,22?,23?,24?,25?,26?/m0/s1
InChIKeyIIDDNIJPIXUFPY-ORVULUQISA-N
MW560.16 g/mol
LogP0.94
Rot. Bonds10

About N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[(3-fluorocyclopentyl)amino]piperidine-4-carboxamide

N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[(3-fluorocyclopentyl)amino]piperidine-4-carboxamide (PubChem CID 167367643) has the molecular formula C27H47ClFN5O4 and a molecular weight of 560.16 g/mol. Its IUPAC name is N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[(3-fluorocyclopentyl)amino]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[(3-fluorocyclopentyl)amino]piperidine-4-carboxamide
PubChem CID167367643
Molecular FormulaC27H47ClFN5O4
Molecular Weight560.16 g/mol
Exact Mass559.33
IUPAC NameN-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[(3-fluorocyclopentyl)amino]piperidine-4-carboxamide
SMILESO=C(NC[C@H](O)CN1CCC2C(CCC(OCC3CNCO3)C2Cl)C1)C1CCNC(NC2CCC(F)C2)C1
InChIInChI=1S/C27H47ClFN5O4/c28-26-23-6-8-34(13-18(23)1-4-24(26)37-15-22-12-30-16-38-22)14-21(35)11-32-27(36)17-5-7-31-25(9-17)33-20-3-2-19(29)10-20/h17-26,30-31,33,35H,1-16H2,(H,32,36)/t17?,18?,19?,20?,21-,22?,23?,24?,25?,26?/m0/s1
InChIKeyIIDDNIJPIXUFPY-ORVULUQISA-N
XLogP0.94
TPSA107.12 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.16
LogP ≤ 50.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[(3-fluorocyclopentyl)amino]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[(3-fluorocyclopentyl)amino]piperidine-4-carboxamide?
The IUPAC name of N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[(3-fluorocyclopentyl)amino]piperidine-4-carboxamide (CID 167367643) is N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[(3-fluorocyclopentyl)amino]piperidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[(3-fluorocyclopentyl)amino]piperidine-4-carboxamide?
The canonical SMILES for N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[(3-fluorocyclopentyl)amino]piperidine-4-carboxamide is O=C(NC[C@H](O)CN1CCC2C(CCC(OCC3CNCO3)C2Cl)C1)C1CCNC(NC2CCC(F)C2)C1.
What is the InChIKey of N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[(3-fluorocyclopentyl)amino]piperidine-4-carboxamide?
The InChIKey is IIDDNIJPIXUFPY-ORVULUQISA-N. The full InChI is InChI=1S/C27H47ClFN5O4/c28-26-23-6-8-34(13-18(23)1-4-24(26)37-15-22-12-30-16-38-22)14-21(35)11-32-27(36)17-5-7-31-25(9-17)33-20-3-2-19(29)10-20/h17-26,30-31,33,35H,1-16H2,(H,32,36)/t17?,18?,19?,20?,21-,22?,23?,24?,25?,26?/m0/s1.
What are the key properties of N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[(3-fluorocyclopentyl)amino]piperidine-4-carboxamide?
N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[(3-fluorocyclopentyl)amino]piperidine-4-carboxamide has a molecular weight of 560.16 g/mol, XLogP of 0.94, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[(3-fluorocyclopentyl)amino]piperidine-4-carboxamide is sourced from PubChem (CID 167367643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).