(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

C23H28N4O3 — CID 170222843

IUPAC(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
SMILESCC(=O)N1CCCC(=O)N2[C@H](CC[C@H]2C(=O)N2CC(c3ccccc3)[C@@H](C#N)C2)C1
InChIInChI=1S/C23H28N4O3/c1-16(28)25-11-5-8-22(29)27-19(14-25)9-10-21(27)23(30)26-13-18(12-24)20(15-26)17-6-3-2-4-7-17/h2-4,6-7,18-21H,5,8-11,13-15H2,1H3/t18-,19+,20?,21-/m0/s1
InChIKeyBHLFEBNZMNWRDQ-JKWVGCSGSA-N
MW408.50 g/mol
LogP1.75
Rot. Bonds2

About (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

(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 (PubChem CID 170222843) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170222843
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name(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
SMILESCC(=O)N1CCCC(=O)N2[C@H](CC[C@H]2C(=O)N2CC(c3ccccc3)[C@@H](C#N)C2)C1
InChIInChI=1S/C23H28N4O3/c1-16(28)25-11-5-8-22(29)27-19(14-25)9-10-21(27)23(30)26-13-18(12-24)20(15-26)17-6-3-2-4-7-17/h2-4,6-7,18-21H,5,8-11,13-15H2,1H3/t18-,19+,20?,21-/m0/s1
InChIKeyBHLFEBNZMNWRDQ-JKWVGCSGSA-N
XLogP1.75
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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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
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
(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
[[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
(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
(3S,4R)-1-[(3S)-oxane-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile
CID 125144231
[[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
[[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
[[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
[(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
benzyl (3S,4R)-3-cyano-4-phenylpyrrolidine-1-carboxylate
CID 66510827
S-[2-[[[7-[[(8S,10aR)-3-acetyl-8-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]methylcarbamoyl]naphthalen-2-yl]-difluoromethyl]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate
CID 170226078

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N1CCCC(=O)N2[C@H](CC[C@H]2C(=O)N2CC(c3ccccc3)[C@@H](C#N)C2)C1.
What is the InChIKey of (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?
The InChIKey is BHLFEBNZMNWRDQ-JKWVGCSGSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-16(28)25-11-5-8-22(29)27-19(14-25)9-10-21(27)23(30)26-13-18(12-24)20(15-26)17-6-3-2-4-7-17/h2-4,6-7,18-21H,5,8-11,13-15H2,1H3/t18-,19+,20?,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 408.50 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170222843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).