N-[1-[(3S)-2'-cyano-2-oxospiro[1,4-dihydroquinoline-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-N-methyl-3-pyrrolidin-1-ylpropanamide

C27H36FN5O3 — CID 163373041

IUPACN-[1-[(3S)-2'-cyano-2-oxospiro[1,4-dihydroquinoline-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-N-methyl-3-pyrrolidin-1-ylpropanamide
SMILESCN(C(=O)CCN1CCCC1)C(CC(C)(C)F)C(=O)N1C[C@]2(Cc3ccccc3NC2=O)CC1C#N
InChIInChI=1S/C27H36FN5O3/c1-26(2,28)16-22(31(3)23(34)10-13-32-11-6-7-12-32)24(35)33-18-27(15-20(33)17-29)14-19-8-4-5-9-21(19)30-25(27)36/h4-5,8-9,20,22H,6-7,10-16,18H2,1-3H3,(H,30,36)/t20?,22?,27-/m0/s1
InChIKeyILJPFBUFZLGSHX-RIQBOWGZSA-N
MW497.62 g/mol
LogP2.74
Rot. Bonds7

About N-[1-[(3S)-2'-cyano-2-oxospiro[1,4-dihydroquinoline-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-N-methyl-3-pyrrolidin-1-ylpropanamide

N-[1-[(3S)-2'-cyano-2-oxospiro[1,4-dihydroquinoline-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-N-methyl-3-pyrrolidin-1-ylpropanamide (PubChem CID 163373041) has the molecular formula C27H36FN5O3 and a molecular weight of 497.62 g/mol. Its IUPAC name is N-[1-[(3S)-2'-cyano-2-oxospiro[1,4-dihydroquinoline-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-N-methyl-3-pyrrolidin-1-ylpropanamide.

Molecular Properties

Compound NameN-[1-[(3S)-2'-cyano-2-oxospiro[1,4-dihydroquinoline-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-N-methyl-3-pyrrolidin-1-ylpropanamide
PubChem CID163373041
Molecular FormulaC27H36FN5O3
Molecular Weight497.62 g/mol
Exact Mass497.28
IUPAC NameN-[1-[(3S)-2'-cyano-2-oxospiro[1,4-dihydroquinoline-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-N-methyl-3-pyrrolidin-1-ylpropanamide
SMILESCN(C(=O)CCN1CCCC1)C(CC(C)(C)F)C(=O)N1C[C@]2(Cc3ccccc3NC2=O)CC1C#N
InChIInChI=1S/C27H36FN5O3/c1-26(2,28)16-22(31(3)23(34)10-13-32-11-6-7-12-32)24(35)33-18-27(15-20(33)17-29)14-19-8-4-5-9-21(19)30-25(27)36/h4-5,8-9,20,22H,6-7,10-16,18H2,1-3H3,(H,30,36)/t20?,22?,27-/m0/s1
InChIKeyILJPFBUFZLGSHX-RIQBOWGZSA-N
XLogP2.74
TPSA96.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3S)-2'-cyano-2-oxospiro[1,4-dihydroquinoline-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-N-methyl-3-pyrrolidin-1-ylpropanamide?
The IUPAC name of N-[1-[(3S)-2'-cyano-2-oxospiro[1,4-dihydroquinoline-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-N-methyl-3-pyrrolidin-1-ylpropanamide (CID 163373041) is N-[1-[(3S)-2'-cyano-2-oxospiro[1,4-dihydroquinoline-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-N-methyl-3-pyrrolidin-1-ylpropanamide.
What is the SMILES notation for N-[1-[(3S)-2'-cyano-2-oxospiro[1,4-dihydroquinoline-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-N-methyl-3-pyrrolidin-1-ylpropanamide?
The canonical SMILES for N-[1-[(3S)-2'-cyano-2-oxospiro[1,4-dihydroquinoline-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-N-methyl-3-pyrrolidin-1-ylpropanamide is CN(C(=O)CCN1CCCC1)C(CC(C)(C)F)C(=O)N1C[C@]2(Cc3ccccc3NC2=O)CC1C#N.
What is the InChIKey of N-[1-[(3S)-2'-cyano-2-oxospiro[1,4-dihydroquinoline-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-N-methyl-3-pyrrolidin-1-ylpropanamide?
The InChIKey is ILJPFBUFZLGSHX-RIQBOWGZSA-N. The full InChI is InChI=1S/C27H36FN5O3/c1-26(2,28)16-22(31(3)23(34)10-13-32-11-6-7-12-32)24(35)33-18-27(15-20(33)17-29)14-19-8-4-5-9-21(19)30-25(27)36/h4-5,8-9,20,22H,6-7,10-16,18H2,1-3H3,(H,30,36)/t20?,22?,27-/m0/s1.
What are the key properties of N-[1-[(3S)-2'-cyano-2-oxospiro[1,4-dihydroquinoline-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-N-methyl-3-pyrrolidin-1-ylpropanamide?
N-[1-[(3S)-2'-cyano-2-oxospiro[1,4-dihydroquinoline-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-N-methyl-3-pyrrolidin-1-ylpropanamide has a molecular weight of 497.62 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3S)-2'-cyano-2-oxospiro[1,4-dihydroquinoline-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-N-methyl-3-pyrrolidin-1-ylpropanamide is sourced from PubChem (CID 163373041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).