1-[(3S,6S,10aS)-6-amino-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile

C22H28N4O2 — CID 172635074

IUPAC1-[(3S,6S,10aS)-6-amino-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile
SMILESN#CC1CN(C(=O)[C@@H]2CC[C@@H]3CCCC[C@H](N)C(=O)N32)CC1c1ccccc1
InChIInChI=1S/C22H28N4O2/c23-12-16-13-25(14-18(16)15-6-2-1-3-7-15)22(28)20-11-10-17-8-4-5-9-19(24)21(27)26(17)20/h1-3,6-7,16-20H,4-5,8-11,13-14,24H2/t16?,17-,18?,19-,20-/m0/s1
InChIKeyRBAJDJJHKRWHCY-TZCBXBLLSA-N
MW380.49 g/mol
LogP2.01
Rot. Bonds2

About 1-[(3S,6S,10aS)-6-amino-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile

1-[(3S,6S,10aS)-6-amino-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile (PubChem CID 172635074) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[(3S,6S,10aS)-6-amino-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-[(3S,6S,10aS)-6-amino-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile
PubChem CID172635074
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name1-[(3S,6S,10aS)-6-amino-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile
SMILESN#CC1CN(C(=O)[C@@H]2CC[C@@H]3CCCC[C@H](N)C(=O)N32)CC1c1ccccc1
InChIInChI=1S/C22H28N4O2/c23-12-16-13-25(14-18(16)15-6-2-1-3-7-15)22(28)20-11-10-17-8-4-5-9-19(24)21(27)26(17)20/h1-3,6-7,16-20H,4-5,8-11,13-14,24H2/t16?,17-,18?,19-,20-/m0/s1
InChIKeyRBAJDJJHKRWHCY-TZCBXBLLSA-N
XLogP2.01
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-1-[(5S,8S,10aR)-2-acetyl-5-amino-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile
CID 176768492
(3S,4R)-1-[(5R,8S,10aR)-5-amino-3,6-dioxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[2,1-d][1,5]thiazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile
CID 176768485
(3S,4R)-1-[(1R,2R,8S,11S)-8-amino-4-methyl-9-oxo-4,10-diazatricyclo[8.3.0.02,6]tridecane-11-carbonyl]-4-phenylpyrrolidine-3-carbonitrile
CID 178077602
(3R)-1-[(8S,10aR)-2-acetyl-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile
CID 170222843
[[2-[[(3S,6S,11aS)-3-[(3R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 168980804
(3S,4R)-1-[(3S)-oxane-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile
CID 125144231
[[2-[[(5S,8S,10aR)-3-acetyl-8-[(3R,4S)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 176768534
benzyl (3S,4R)-3-cyano-4-phenylpyrrolidine-1-carboxylate
CID 66510827
[[2-[[(3S,6S,8S,10aR)-3-[(3R,4S)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-8-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 170031122
[[2-[[(4S,7S,10aS)-4-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-2-methyl-6-oxo-1,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 178069763
[(R)-[2-[[(5S,8S,10aR)-8-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-3-ethyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 176768593
S-[2-[[2-[[(3S,6S,10aS)-3-[(3R,4S)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropanoyl]sulfanylethoxy]phosphoryl]oxyethyl] 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropanethioate
CID 174090548

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,6S,10aS)-6-amino-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile?
The IUPAC name of 1-[(3S,6S,10aS)-6-amino-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile (CID 172635074) is 1-[(3S,6S,10aS)-6-amino-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-[(3S,6S,10aS)-6-amino-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile?
The canonical SMILES for 1-[(3S,6S,10aS)-6-amino-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile is N#CC1CN(C(=O)[C@@H]2CC[C@@H]3CCCC[C@H](N)C(=O)N32)CC1c1ccccc1.
What is the InChIKey of 1-[(3S,6S,10aS)-6-amino-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile?
The InChIKey is RBAJDJJHKRWHCY-TZCBXBLLSA-N. The full InChI is InChI=1S/C22H28N4O2/c23-12-16-13-25(14-18(16)15-6-2-1-3-7-15)22(28)20-11-10-17-8-4-5-9-19(24)21(27)26(17)20/h1-3,6-7,16-20H,4-5,8-11,13-14,24H2/t16?,17-,18?,19-,20-/m0/s1.
What are the key properties of 1-[(3S,6S,10aS)-6-amino-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile?
1-[(3S,6S,10aS)-6-amino-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile has a molecular weight of 380.49 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,6S,10aS)-6-amino-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 172635074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).