2-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]piperidine-4-carboxamide

C29H53N5O4 — CID 171417779

IUPAC2-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]piperidine-4-carboxamide
SMILESCC1NCOC1COC1CCC2CN(C[C@@H](O)CNC(=O)C3CCNC(NC4CCCC4)C3)CCC2C1C
InChIInChI=1S/C29H53N5O4/c1-19-25-10-12-34(15-22(25)7-8-26(19)37-17-27-20(2)32-18-38-27)16-24(35)14-31-29(36)21-9-11-30-28(13-21)33-23-5-3-4-6-23/h19-28,30,32-33,35H,3-18H2,1-2H3,(H,31,36)/t19?,20?,21?,22?,24-,25?,26?,27?,28?/m0/s1
InChIKeyGSTVZJKEIOPJBE-HQVNCBSCSA-N
MW535.77 g/mol
LogP1.41
Rot. Bonds10

About 2-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]piperidine-4-carboxamide

2-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]piperidine-4-carboxamide (PubChem CID 171417779) has the molecular formula C29H53N5O4 and a molecular weight of 535.77 g/mol. Its IUPAC name is 2-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name2-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]piperidine-4-carboxamide
PubChem CID171417779
Molecular FormulaC29H53N5O4
Molecular Weight535.77 g/mol
Exact Mass535.41
IUPAC Name2-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]piperidine-4-carboxamide
SMILESCC1NCOC1COC1CCC2CN(C[C@@H](O)CNC(=O)C3CCNC(NC4CCCC4)C3)CCC2C1C
InChIInChI=1S/C29H53N5O4/c1-19-25-10-12-34(15-22(25)7-8-26(19)37-17-27-20(2)32-18-38-27)16-24(35)14-31-29(36)21-9-11-30-28(13-21)33-23-5-3-4-6-23/h19-28,30,32-33,35H,3-18H2,1-2H3,(H,31,36)/t19?,20?,21?,22?,24-,25?,26?,27?,28?/m0/s1
InChIKeyGSTVZJKEIOPJBE-HQVNCBSCSA-N
XLogP1.41
TPSA107.12 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.77
LogP ≤ 51.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 2-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]piperidine-4-carboxamide (CID 171417779) is 2-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 2-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 2-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]piperidine-4-carboxamide is CC1NCOC1COC1CCC2CN(C[C@@H](O)CNC(=O)C3CCNC(NC4CCCC4)C3)CCC2C1C.
What is the InChIKey of 2-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]piperidine-4-carboxamide?
The InChIKey is GSTVZJKEIOPJBE-HQVNCBSCSA-N. The full InChI is InChI=1S/C29H53N5O4/c1-19-25-10-12-34(15-22(25)7-8-26(19)37-17-27-20(2)32-18-38-27)16-24(35)14-31-29(36)21-9-11-30-28(13-21)33-23-5-3-4-6-23/h19-28,30,32-33,35H,3-18H2,1-2H3,(H,31,36)/t19?,20?,21?,22?,24-,25?,26?,27?,28?/m0/s1.
What are the key properties of 2-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]piperidine-4-carboxamide?
2-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]piperidine-4-carboxamide has a molecular weight of 535.77 g/mol, XLogP of 1.41, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 171417779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).