(8R)-2-[[8-(azetidin-3-yloxy)-5-(2-azidopropan-2-yl)isoquinolin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one

C26H29N7O3 — CID 165117772

About (8R)-2-[[8-(azetidin-3-yloxy)-5-(2-azidopropan-2-yl)isoquinolin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one

(8R)-2-[[8-(azetidin-3-yloxy)-5-(2-azidopropan-2-yl)isoquinolin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one (PubChem CID 165117772) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is (8R)-2-[[8-(azetidin-3-yloxy)-5-(2-azidopropan-2-yl)isoquinolin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one.

Molecular Properties

• Compound Name: (8R)-2-[[8-(azetidin-3-yloxy)-5-(2-azidopropan-2-yl)isoquinolin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one
• PubChem CID: 165117772
• Molecular Formula: C26H29N7O3
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.23
• IUPAC Name: (8R)-2-[[8-(azetidin-3-yloxy)-5-(2-azidopropan-2-yl)isoquinolin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one
• SMILES: C[C@@H]1c2nc(Nc3cc4c(C(C)(C)N=[N+]=[N-])ccc(OC5CNC5)c4cn3)ccc2C(=O)OC1(C)C
• InChI: InChI=1S/C26H29N7O3/c1-14-23-16(24(34)36-26(14,4)5)6-9-21(31-23)30-22-10-17-18(13-29-22)20(35-15-11-28-12-15)8-7-19(17)25(2,3)32-33-27/h6-10,13-15,28H,11-12H2,1-5H3,(H,29,30,31)/t14-/m1/s1
• InChIKey: WTJCXSZRJPTDTE-CQSZACIVSA-N
• XLogP: 5.32
• TPSA: 134.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R)-2-[[8-(azetidin-3-yloxy)-5-(2-azidopropan-2-yl)isoquinolin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one?

The IUPAC name of (8R)-2-[[8-(azetidin-3-yloxy)-5-(2-azidopropan-2-yl)isoquinolin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one (CID 165117772) is (8R)-2-[[8-(azetidin-3-yloxy)-5-(2-azidopropan-2-yl)isoquinolin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one.

What is the SMILES notation for (8R)-2-[[8-(azetidin-3-yloxy)-5-(2-azidopropan-2-yl)isoquinolin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one?

The canonical SMILES for (8R)-2-[[8-(azetidin-3-yloxy)-5-(2-azidopropan-2-yl)isoquinolin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one is C[C@@H]1c2nc(Nc3cc4c(C(C)(C)N=[N+]=[N-])ccc(OC5CNC5)c4cn3)ccc2C(=O)OC1(C)C.

What is the InChIKey of (8R)-2-[[8-(azetidin-3-yloxy)-5-(2-azidopropan-2-yl)isoquinolin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one?

The InChIKey is WTJCXSZRJPTDTE-CQSZACIVSA-N. The full InChI is InChI=1S/C26H29N7O3/c1-14-23-16(24(34)36-26(14,4)5)6-9-21(31-23)30-22-10-17-18(13-29-22)20(35-15-11-28-12-15)8-7-19(17)25(2,3)32-33-27/h6-10,13-15,28H,11-12H2,1-5H3,(H,29,30,31)/t14-/m1/s1.

What are the key properties of (8R)-2-[[8-(azetidin-3-yloxy)-5-(2-azidopropan-2-yl)isoquinolin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one?

(8R)-2-[[8-(azetidin-3-yloxy)-5-(2-azidopropan-2-yl)isoquinolin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one has a molecular weight of 487.56 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-2-[[8-(azetidin-3-yloxy)-5-(2-azidopropan-2-yl)isoquinolin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one is sourced from PubChem (CID 165117772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).