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

C28H33N7O4 — CID 156743361

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

tert-butyl 6-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 156743361) has the molecular formula C28H33N7O4 and a molecular weight of 531.62 g/mol. Its IUPAC name is tert-butyl 6-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 156743361
• Molecular Formula: C28H33N7O4
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.26
• IUPAC Name: tert-butyl 6-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2cc(-c3cnc(N)c(C(=O)Nc4cnccc4N4CCOCC4)n3)ccc2C1
• InChI: InChI=1S/C28H33N7O4/c1-28(2,3)39-27(37)35-9-7-18-14-19(4-5-20(18)17-35)21-16-31-25(29)24(32-21)26(36)33-22-15-30-8-6-23(22)34-10-12-38-13-11-34/h4-6,8,14-16H,7,9-13,17H2,1-3H3,(H2,29,31)(H,33,36)
• InChIKey: ZIRAOXJNAAPLKM-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 135.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 6-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 156743361) is tert-butyl 6-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

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

The canonical SMILES for tert-butyl 6-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(-c3cnc(N)c(C(=O)Nc4cnccc4N4CCOCC4)n3)ccc2C1.

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

The InChIKey is ZIRAOXJNAAPLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O4/c1-28(2,3)39-27(37)35-9-7-18-14-19(4-5-20(18)17-35)21-16-31-25(29)24(32-21)26(36)33-22-15-30-8-6-23(22)34-10-12-38-13-11-34/h4-6,8,14-16H,7,9-13,17H2,1-3H3,(H2,29,31)(H,33,36).

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

tert-butyl 6-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 531.62 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 156743361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).