methyl 1-amino-5-piperidin-1-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate

C18H23N3O2S — CID 915749

IUPACmethyl 1-amino-5-piperidin-1-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate
SMILESCOC(=O)c1sc2nc(N3CCCCC3)c3c(c2c1N)CCCC3
InChIInChI=1S/C18H23N3O2S/c1-23-18(22)15-14(19)13-11-7-3-4-8-12(11)16(20-17(13)24-15)21-9-5-2-6-10-21/h2-10,19H2,1H3
InChIKeyBDGQJSFESGZITR-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.53
Rot. Bonds2

About methyl 1-amino-5-piperidin-1-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate

methyl 1-amino-5-piperidin-1-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate (PubChem CID 915749) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is methyl 1-amino-5-piperidin-1-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-5-piperidin-1-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate
PubChem CID915749
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Namemethyl 1-amino-5-piperidin-1-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate
SMILESCOC(=O)c1sc2nc(N3CCCCC3)c3c(c2c1N)CCCC3
InChIInChI=1S/C18H23N3O2S/c1-23-18(22)15-14(19)13-11-7-3-4-8-12(11)16(20-17(13)24-15)21-9-5-2-6-10-21/h2-10,19H2,1H3
InChIKeyBDGQJSFESGZITR-UHFFFAOYSA-N
XLogP3.53
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-amino-5-piperidin-1-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-5-piperidin-1-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate?
The IUPAC name of methyl 1-amino-5-piperidin-1-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate (CID 915749) is methyl 1-amino-5-piperidin-1-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 1-amino-5-piperidin-1-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate?
The canonical SMILES for methyl 1-amino-5-piperidin-1-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate is COC(=O)c1sc2nc(N3CCCCC3)c3c(c2c1N)CCCC3.
What is the InChIKey of methyl 1-amino-5-piperidin-1-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate?
The InChIKey is BDGQJSFESGZITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-23-18(22)15-14(19)13-11-7-3-4-8-12(11)16(20-17(13)24-15)21-9-5-2-6-10-21/h2-10,19H2,1H3.
What are the key properties of methyl 1-amino-5-piperidin-1-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate?
methyl 1-amino-5-piperidin-1-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate has a molecular weight of 345.47 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-5-piperidin-1-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate is sourced from PubChem (CID 915749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).