(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

C19H26N4O3 — CID 124820530

IUPAC(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
SMILESCn1ccnc1CN1CCC[C@@]2(C(=O)O)CN(Cc3ccoc3)C[C@H]2C1
InChIInChI=1S/C19H26N4O3/c1-21-7-5-20-17(21)12-22-6-2-4-19(18(24)25)14-23(11-16(19)10-22)9-15-3-8-26-13-15/h3,5,7-8,13,16H,2,4,6,9-12,14H2,1H3,(H,24,25)/t16-,19-/m1/s1
InChIKeyUIBSGZHCZZTADS-VQIMIIECSA-N
MW358.44 g/mol
LogP1.81
Rot. Bonds5

About (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

(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 (PubChem CID 124820530) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124820530
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name(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
SMILESCn1ccnc1CN1CCC[C@@]2(C(=O)O)CN(Cc3ccoc3)C[C@H]2C1
InChIInChI=1S/C19H26N4O3/c1-21-7-5-20-17(21)12-22-6-2-4-19(18(24)25)14-23(11-16(19)10-22)9-15-3-8-26-13-15/h3,5,7-8,13,16H,2,4,6,9-12,14H2,1H3,(H,24,25)/t16-,19-/m1/s1
InChIKeyUIBSGZHCZZTADS-VQIMIIECSA-N
XLogP1.81
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
ethyl (3aS,8aS)-2-(furan-3-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 124826221
(4aS,8aS)-7-(furan-3-ylmethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 134713747
[(3aS,8aR)-5-(furan-3-ylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155841955
ethyl (3aS,8aR)-2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 171695721
ethyl (3aS,8aR)-2-(furan-3-ylmethyl)-5-[(4-methoxyphenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 155841039
(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
(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
1-(furan-3-ylmethyl)-3-propylpiperidine-3-carboxylic acid
CID 65068552
[1-[(1-methylimidazol-2-yl)methyl]-3-(3-phenylpropyl)piperidin-3-yl]methanol
CID 45203607
2-methyl-2-[1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]propanoic acid
CID 83197847
5-ethylsulfonyl-2-[(1-propylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 156604501

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1ccnc1CN1CCC[C@@]2(C(=O)O)CN(Cc3ccoc3)C[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is UIBSGZHCZZTADS-VQIMIIECSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-21-7-5-20-17(21)12-22-6-2-4-19(18(24)25)14-23(11-16(19)10-22)9-15-3-8-26-13-15/h3,5,7-8,13,16H,2,4,6,9-12,14H2,1H3,(H,24,25)/t16-,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 358.44 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124820530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).