ethyl (3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate

C22H29N3O3 — CID 97378785

IUPACethyl (3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
SMILESCCOC(=O)[C@]12CCCN(Cc3ccc(C)o3)C[C@H]1CN(c1ccccn1)C2
InChIInChI=1S/C22H29N3O3/c1-3-27-21(26)22-10-6-12-24(15-19-9-8-17(2)28-19)13-18(22)14-25(16-22)20-7-4-5-11-23-20/h4-5,7-9,11,18H,3,6,10,12-16H2,1-2H3/t18-,22-/m0/s1
InChIKeyNEVDMGFACRCLHJ-AVRDEDQJSA-N
MW383.49 g/mol
LogP3.26
Rot. Bonds5

About ethyl (3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate

ethyl (3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (PubChem CID 97378785) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is ethyl (3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
PubChem CID97378785
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Nameethyl (3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
SMILESCCOC(=O)[C@]12CCCN(Cc3ccc(C)o3)C[C@H]1CN(c1ccccn1)C2
InChIInChI=1S/C22H29N3O3/c1-3-27-21(26)22-10-6-12-24(15-19-9-8-17(2)28-19)13-18(22)14-25(16-22)20-7-4-5-11-23-20/h4-5,7-9,11,18H,3,6,10,12-16H2,1-2H3/t18-,22-/m0/s1
InChIKeyNEVDMGFACRCLHJ-AVRDEDQJSA-N
XLogP3.26
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate with MolForge

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Related Compounds

ethyl (3aR,8aS)-5-[(5-methylfuran-2-yl)methyl]-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 124815080
ethyl (3aR,8aS)-2-acetyl-5-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 124824116
(3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid
CID 127021434
ethyl (3aS,8aR)-2-pyrimidin-2-yl-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97378796
ethyl (3aR,8aR)-5-(pyridine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97378807
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
ethyl (3aS,8aS)-5-(furan-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 124826156
ethyl (3aS,8aR)-5-(furan-2-ylmethyl)-2-methylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
CID 127021611
(3aR,8aR)-5-acetyl-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97386719
(3aS,8aS)-N-(cyclopropylmethyl)-5-(1H-pyrazol-4-ylmethyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;formic acid
CID 171673112
(3aS,8aS)-5-ethylsulfonyl-N,N-dimethyl-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 124809665
ethyl (3aS,8aS)-2-(2-methoxyethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 124797715

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The IUPAC name of ethyl (3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (CID 97378785) is ethyl (3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate.
What is the SMILES notation for ethyl (3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The canonical SMILES for ethyl (3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is CCOC(=O)[C@]12CCCN(Cc3ccc(C)o3)C[C@H]1CN(c1ccccn1)C2.
What is the InChIKey of ethyl (3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The InChIKey is NEVDMGFACRCLHJ-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-3-27-21(26)22-10-6-12-24(15-19-9-8-17(2)28-19)13-18(22)14-25(16-22)20-7-4-5-11-23-20/h4-5,7-9,11,18H,3,6,10,12-16H2,1-2H3/t18-,22-/m0/s1.
What are the key properties of ethyl (3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
ethyl (3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is sourced from PubChem (CID 97378785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).