ethyl (3aS,8aS)-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate

C19H32N4O2S — CID 124803127

IUPACethyl (3aS,8aS)-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
SMILESCCOC(=O)[C@@]12CCCN(Cc3nccs3)C[C@@H]1CN(CCN(C)C)C2
InChIInChI=1S/C19H32N4O2S/c1-4-25-18(24)19-6-5-8-22(14-17-20-7-11-26-17)12-16(19)13-23(15-19)10-9-21(2)3/h7,11,16H,4-6,8-10,12-15H2,1-3H3/t16-,19-/m1/s1
InChIKeyFJHWPFBBWIORNF-VQIMIIECSA-N
MW380.56 g/mol
LogP1.78
Rot. Bonds7

About ethyl (3aS,8aS)-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate

ethyl (3aS,8aS)-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (PubChem CID 124803127) has the molecular formula C19H32N4O2S and a molecular weight of 380.56 g/mol. Its IUPAC name is ethyl (3aS,8aS)-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,8aS)-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
PubChem CID124803127
Molecular FormulaC19H32N4O2S
Molecular Weight380.56 g/mol
Exact Mass380.22
IUPAC Nameethyl (3aS,8aS)-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
SMILESCCOC(=O)[C@@]12CCCN(Cc3nccs3)C[C@@H]1CN(CCN(C)C)C2
InChIInChI=1S/C19H32N4O2S/c1-4-25-18(24)19-6-5-8-22(14-17-20-7-11-26-17)12-16(19)13-23(15-19)10-9-21(2)3/h7,11,16H,4-6,8-10,12-15H2,1-3H3/t16-,19-/m1/s1
InChIKeyFJHWPFBBWIORNF-VQIMIIECSA-N
XLogP1.78
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (3aS,8aS)-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate with MolForge

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Related Compounds

ethyl (3aS,8aR)-2-[2-(dimethylamino)ethyl]-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97378681
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
(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
ethyl (3aS,8aS)-2-[2-(dimethylamino)ethyl]-5-ethylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 124805747
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
ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(oxane-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97378696
(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
ethyl (3aR,8aR)-2-(2-methylpropyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97403943
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 (3aS,8aR)-5-(cyclopropylmethyl)-2-(2-methoxyethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97378709
ethyl (3aS,8aR)-2-acetyl-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97378747
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

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,8aS)-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The IUPAC name of ethyl (3aS,8aS)-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (CID 124803127) is ethyl (3aS,8aS)-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate.
What is the SMILES notation for ethyl (3aS,8aS)-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The canonical SMILES for ethyl (3aS,8aS)-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is CCOC(=O)[C@@]12CCCN(Cc3nccs3)C[C@@H]1CN(CCN(C)C)C2.
What is the InChIKey of ethyl (3aS,8aS)-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The InChIKey is FJHWPFBBWIORNF-VQIMIIECSA-N. The full InChI is InChI=1S/C19H32N4O2S/c1-4-25-18(24)19-6-5-8-22(14-17-20-7-11-26-17)12-16(19)13-23(15-19)10-9-21(2)3/h7,11,16H,4-6,8-10,12-15H2,1-3H3/t16-,19-/m1/s1.
What are the key properties of ethyl (3aS,8aS)-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
ethyl (3aS,8aS)-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate has a molecular weight of 380.56 g/mol, XLogP of 1.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,8aS)-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is sourced from PubChem (CID 124803127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).