3-[(E)-3-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-oxoprop-1-enyl]benzonitrile

C25H32N6O2 — CID 155802926

IUPAC3-[(E)-3-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1cccc(/C=C/C(=O)N2CC[C@@H]3CN(C(=O)C4CCC5NNNC5C4)C[C@@H]3CC2)c1
InChIInChI=1S/C25H32N6O2/c26-14-18-3-1-2-17(12-18)4-7-24(32)30-10-8-20-15-31(16-21(20)9-11-30)25(33)19-5-6-22-23(13-19)28-29-27-22/h1-4,7,12,19-23,27-29H,5-6,8-11,13,15-16H2/b7-4+/t19?,20-,21+,22?,23?
InChIKeyFTYDSSQKIFBEBB-JEFVUWBJSA-N
MW448.57 g/mol
LogP1.42
Rot. Bonds3

About 3-[(E)-3-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-oxoprop-1-enyl]benzonitrile

3-[(E)-3-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-oxoprop-1-enyl]benzonitrile (PubChem CID 155802926) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 3-[(E)-3-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name3-[(E)-3-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-oxoprop-1-enyl]benzonitrile
PubChem CID155802926
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name3-[(E)-3-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1cccc(/C=C/C(=O)N2CC[C@@H]3CN(C(=O)C4CCC5NNNC5C4)C[C@@H]3CC2)c1
InChIInChI=1S/C25H32N6O2/c26-14-18-3-1-2-17(12-18)4-7-24(32)30-10-8-20-15-31(16-21(20)9-11-30)25(33)19-5-6-22-23(13-19)28-29-27-22/h1-4,7,12,19-23,27-29H,5-6,8-11,13,15-16H2/b7-4+/t19?,20-,21+,22?,23?
InChIKeyFTYDSSQKIFBEBB-JEFVUWBJSA-N
XLogP1.42
TPSA100.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(E)-3-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-oxoprop-1-enyl]benzonitrile with MolForge

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Related Compounds

(E)-1-[(3aS,8aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one
CID 155802922
[1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate
CID 22077720
[1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] prop-2-enoate
CID 70287832
3-[3-(3-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 74875632
(3-chloro-5-cyanophenyl)methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155802891
(4-cyano-2-propan-2-ylphenyl)methyl (3aS,6aS)-2-[(5R)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155802989
3-[(E)-3-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 75479750
3-[(E)-3-(2,3-dimethylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 166223257
1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]pyrrolidine-2-carboxamide
CID 166204501
(3aS,6S)-6-[(3aR,8aR)-6-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carbonyl]-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-2-one
CID 171932675
3-[(E)-3-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 166227116
1-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one
CID 155802961

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 3-[(E)-3-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-oxoprop-1-enyl]benzonitrile (CID 155802926) is 3-[(E)-3-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 3-[(E)-3-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 3-[(E)-3-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-oxoprop-1-enyl]benzonitrile is N#Cc1cccc(/C=C/C(=O)N2CC[C@@H]3CN(C(=O)C4CCC5NNNC5C4)C[C@@H]3CC2)c1.
What is the InChIKey of 3-[(E)-3-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is FTYDSSQKIFBEBB-JEFVUWBJSA-N. The full InChI is InChI=1S/C25H32N6O2/c26-14-18-3-1-2-17(12-18)4-7-24(32)30-10-8-20-15-31(16-21(20)9-11-30)25(33)19-5-6-22-23(13-19)28-29-27-22/h1-4,7,12,19-23,27-29H,5-6,8-11,13,15-16H2/b7-4+/t19?,20-,21+,22?,23?.
What are the key properties of 3-[(E)-3-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-oxoprop-1-enyl]benzonitrile?
3-[(E)-3-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 448.57 g/mol, XLogP of 1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 155802926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).