(3aR,8aR)-5-[(1-methylimidazol-2-yl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid

C17H26N4O2 — CID 97459708

IUPAC(3aR,8aR)-5-[(1-methylimidazol-2-yl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
SMILESC=CCN1C[C@@H]2CN(Cc3nccn3C)CCC[C@]2(C(=O)O)C1
InChIInChI=1S/C17H26N4O2/c1-3-7-21-11-14-10-20(12-15-18-6-9-19(15)2)8-4-5-17(14,13-21)16(22)23/h3,6,9,14H,1,4-5,7-8,10-13H2,2H3,(H,22,23)/t14-,17-/m0/s1
InChIKeyVTTUVIPALDYFOA-YOEHRIQHSA-N
MW318.42 g/mol
LogP1.20
Rot. Bonds5

About (3aR,8aR)-5-[(1-methylimidazol-2-yl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid

(3aR,8aR)-5-[(1-methylimidazol-2-yl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (PubChem CID 97459708) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is (3aR,8aR)-5-[(1-methylimidazol-2-yl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid.

Molecular Properties

Compound Name(3aR,8aR)-5-[(1-methylimidazol-2-yl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
PubChem CID97459708
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name(3aR,8aR)-5-[(1-methylimidazol-2-yl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
SMILESC=CCN1C[C@@H]2CN(Cc3nccn3C)CCC[C@]2(C(=O)O)C1
InChIInChI=1S/C17H26N4O2/c1-3-7-21-11-14-10-20(12-15-18-6-9-19(15)2)8-4-5-17(14,13-21)16(22)23/h3,6,9,14H,1,4-5,7-8,10-13H2,2H3,(H,22,23)/t14-,17-/m0/s1
InChIKeyVTTUVIPALDYFOA-YOEHRIQHSA-N
XLogP1.20
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aS,8aS)-2-(furan-3-ylmethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 124820530
(3aR,8aS)-5-[(4-methoxyphenyl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 124797189
(3aR,8aR)-2-ethyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97459676
(3aR,6aR)-5-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72915356
(3aS,8aR)-2-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97459682
2-methyl-2-[1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]propanoic acid
CID 83197847
(3aS,6aS)-2-methyl-5-[(1-propylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50958499
4-[(1-methylimidazol-2-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 134070464
1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984536
9-[(1-methylimidazol-2-yl)methyl]-1-prop-2-enyl-1,9-diazaspiro[5.5]undecan-2-one
CID 97385560
1-[(4aS,8aS)-4a-hydroxy-7-[(1-methylimidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-3-methylbut-2-en-1-one
CID 72883256
(3R)-3-fluoro-3-methyl-1-[(1-methylimidazol-2-yl)methyl]piperidine
CID 129488138

Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-5-[(1-methylimidazol-2-yl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The IUPAC name of (3aR,8aR)-5-[(1-methylimidazol-2-yl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (CID 97459708) is (3aR,8aR)-5-[(1-methylimidazol-2-yl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid.
What is the SMILES notation for (3aR,8aR)-5-[(1-methylimidazol-2-yl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The canonical SMILES for (3aR,8aR)-5-[(1-methylimidazol-2-yl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid is C=CCN1C[C@@H]2CN(Cc3nccn3C)CCC[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,8aR)-5-[(1-methylimidazol-2-yl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The InChIKey is VTTUVIPALDYFOA-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-3-7-21-11-14-10-20(12-15-18-6-9-19(15)2)8-4-5-17(14,13-21)16(22)23/h3,6,9,14H,1,4-5,7-8,10-13H2,2H3,(H,22,23)/t14-,17-/m0/s1.
What are the key properties of (3aR,8aR)-5-[(1-methylimidazol-2-yl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
(3aR,8aR)-5-[(1-methylimidazol-2-yl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid has a molecular weight of 318.42 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-5-[(1-methylimidazol-2-yl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid is sourced from PubChem (CID 97459708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).