tert-butyl 1-(aminomethyl)-6-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C30H37N7O4 — CID 167628486

About tert-butyl 1-(aminomethyl)-6-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 1-(aminomethyl)-6-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 167628486) has the molecular formula C30H37N7O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is tert-butyl 1-(aminomethyl)-6-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-(aminomethyl)-6-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 167628486
• Molecular Formula: C30H37N7O4
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.29
• IUPAC Name: tert-butyl 1-(aminomethyl)-6-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2cc(-c3cnc(N)c(C(=O)Cc4cnccc4N4CCOCC4)n3)ccc2C1CN
• InChI: InChI=1S/C30H37N7O4/c1-30(2,3)41-29(39)37-9-7-19-14-20(4-5-22(19)25(37)16-31)23-18-34-28(32)27(35-23)26(38)15-21-17-33-8-6-24(21)36-10-12-40-13-11-36/h4-6,8,14,17-18,25H,7,9-13,15-16,31H2,1-3H3,(H2,32,34)
• InChIKey: NLHGWDDPWCFXAD-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 149.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(aminomethyl)-6-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 1-(aminomethyl)-6-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 167628486) is tert-butyl 1-(aminomethyl)-6-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 1-(aminomethyl)-6-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 1-(aminomethyl)-6-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(-c3cnc(N)c(C(=O)Cc4cnccc4N4CCOCC4)n3)ccc2C1CN.

What is the InChIKey of tert-butyl 1-(aminomethyl)-6-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is NLHGWDDPWCFXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O4/c1-30(2,3)41-29(39)37-9-7-19-14-20(4-5-22(19)25(37)16-31)23-18-34-28(32)27(35-23)26(38)15-21-17-33-8-6-24(21)36-10-12-40-13-11-36/h4-6,8,14,17-18,25H,7,9-13,15-16,31H2,1-3H3,(H2,32,34).

What are the key properties of tert-butyl 1-(aminomethyl)-6-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 1-(aminomethyl)-6-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 559.67 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-(aminomethyl)-6-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 167628486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).