1-amino-N-(oxolan-2-ylmethyl)-5-piperidin-1-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide

C22H30N4O2S — CID 4903390

About 1-amino-N-(oxolan-2-ylmethyl)-5-piperidin-1-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide

1-amino-N-(oxolan-2-ylmethyl)-5-piperidin-1-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide (PubChem CID 4903390) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is 1-amino-N-(oxolan-2-ylmethyl)-5-piperidin-1-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: 1-amino-N-(oxolan-2-ylmethyl)-5-piperidin-1-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide
• PubChem CID: 4903390
• Molecular Formula: C22H30N4O2S
• Molecular Weight: 414.58 g/mol
• Exact Mass: 414.21
• IUPAC Name: 1-amino-N-(oxolan-2-ylmethyl)-5-piperidin-1-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide
• SMILES: Nc1c(C(=O)NCC2CCCO2)sc2nc(N3CCCCC3)c3c(c12)CCCC3
• InChI: InChI=1S/C22H30N4O2S/c23-18-17-15-8-2-3-9-16(15)20(26-10-4-1-5-11-26)25-22(17)29-19(18)21(27)24-13-14-7-6-12-28-14/h14H,1-13,23H2,(H,24,27)
• InChIKey: AGUHYCKHDSFGKR-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 80.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.58
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-(oxolan-2-ylmethyl)-5-piperidin-1-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide?

The IUPAC name of 1-amino-N-(oxolan-2-ylmethyl)-5-piperidin-1-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide (CID 4903390) is 1-amino-N-(oxolan-2-ylmethyl)-5-piperidin-1-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide.

What is the SMILES notation for 1-amino-N-(oxolan-2-ylmethyl)-5-piperidin-1-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide?

The canonical SMILES for 1-amino-N-(oxolan-2-ylmethyl)-5-piperidin-1-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide is Nc1c(C(=O)NCC2CCCO2)sc2nc(N3CCCCC3)c3c(c12)CCCC3.

What is the InChIKey of 1-amino-N-(oxolan-2-ylmethyl)-5-piperidin-1-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide?

The InChIKey is AGUHYCKHDSFGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S/c23-18-17-15-8-2-3-9-16(15)20(26-10-4-1-5-11-26)25-22(17)29-19(18)21(27)24-13-14-7-6-12-28-14/h14H,1-13,23H2,(H,24,27).

What are the key properties of 1-amino-N-(oxolan-2-ylmethyl)-5-piperidin-1-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide?

1-amino-N-(oxolan-2-ylmethyl)-5-piperidin-1-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide has a molecular weight of 414.58 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-N-(oxolan-2-ylmethyl)-5-piperidin-1-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide is sourced from PubChem (CID 4903390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).