(2S)-N-methyl-2-[(3S)-2'-oxospiro[2,4-dihydro-1H-isoquinoline-3,3'-pyrrolidine]-1'-yl]propanamide

C16H21N3O2 — CID 44518884

IUPAC(2S)-N-methyl-2-[(3S)-2'-oxospiro[2,4-dihydro-1H-isoquinoline-3,3'-pyrrolidine]-1'-yl]propanamide
SMILESCNC(=O)[C@H](C)N1CC[C@@]2(Cc3ccccc3CN2)C1=O
InChIInChI=1S/C16H21N3O2/c1-11(14(20)17-2)19-8-7-16(15(19)21)9-12-5-3-4-6-13(12)10-18-16/h3-6,11,18H,7-10H2,1-2H3,(H,17,20)/t11-,16+/m0/s1
InChIKeyLPOWGLSHHWCEHN-MEDUHNTESA-N
MW287.36 g/mol
LogP0.44
Rot. Bonds2

About (2S)-N-methyl-2-[(3S)-2'-oxospiro[2,4-dihydro-1H-isoquinoline-3,3'-pyrrolidine]-1'-yl]propanamide

(2S)-N-methyl-2-[(3S)-2'-oxospiro[2,4-dihydro-1H-isoquinoline-3,3'-pyrrolidine]-1'-yl]propanamide (PubChem CID 44518884) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2S)-N-methyl-2-[(3S)-2'-oxospiro[2,4-dihydro-1H-isoquinoline-3,3'-pyrrolidine]-1'-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-methyl-2-[(3S)-2'-oxospiro[2,4-dihydro-1H-isoquinoline-3,3'-pyrrolidine]-1'-yl]propanamide
PubChem CID44518884
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(2S)-N-methyl-2-[(3S)-2'-oxospiro[2,4-dihydro-1H-isoquinoline-3,3'-pyrrolidine]-1'-yl]propanamide
SMILESCNC(=O)[C@H](C)N1CC[C@@]2(Cc3ccccc3CN2)C1=O
InChIInChI=1S/C16H21N3O2/c1-11(14(20)17-2)19-8-7-16(15(19)21)9-12-5-3-4-6-13(12)10-18-16/h3-6,11,18H,7-10H2,1-2H3,(H,17,20)/t11-,16+/m0/s1
InChIKeyLPOWGLSHHWCEHN-MEDUHNTESA-N
XLogP0.44
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-2-[(3S)-2'-oxospiro[2,4-dihydro-1H-isoquinoline-3,3'-pyrrolidine]-1'-yl]propanamide?
The IUPAC name of (2S)-N-methyl-2-[(3S)-2'-oxospiro[2,4-dihydro-1H-isoquinoline-3,3'-pyrrolidine]-1'-yl]propanamide (CID 44518884) is (2S)-N-methyl-2-[(3S)-2'-oxospiro[2,4-dihydro-1H-isoquinoline-3,3'-pyrrolidine]-1'-yl]propanamide.
What is the SMILES notation for (2S)-N-methyl-2-[(3S)-2'-oxospiro[2,4-dihydro-1H-isoquinoline-3,3'-pyrrolidine]-1'-yl]propanamide?
The canonical SMILES for (2S)-N-methyl-2-[(3S)-2'-oxospiro[2,4-dihydro-1H-isoquinoline-3,3'-pyrrolidine]-1'-yl]propanamide is CNC(=O)[C@H](C)N1CC[C@@]2(Cc3ccccc3CN2)C1=O.
What is the InChIKey of (2S)-N-methyl-2-[(3S)-2'-oxospiro[2,4-dihydro-1H-isoquinoline-3,3'-pyrrolidine]-1'-yl]propanamide?
The InChIKey is LPOWGLSHHWCEHN-MEDUHNTESA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11(14(20)17-2)19-8-7-16(15(19)21)9-12-5-3-4-6-13(12)10-18-16/h3-6,11,18H,7-10H2,1-2H3,(H,17,20)/t11-,16+/m0/s1.
What are the key properties of (2S)-N-methyl-2-[(3S)-2'-oxospiro[2,4-dihydro-1H-isoquinoline-3,3'-pyrrolidine]-1'-yl]propanamide?
(2S)-N-methyl-2-[(3S)-2'-oxospiro[2,4-dihydro-1H-isoquinoline-3,3'-pyrrolidine]-1'-yl]propanamide has a molecular weight of 287.36 g/mol, XLogP of 0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-2-[(3S)-2'-oxospiro[2,4-dihydro-1H-isoquinoline-3,3'-pyrrolidine]-1'-yl]propanamide is sourced from PubChem (CID 44518884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).