(9S)-5-(3-chlorophenyl)-N-[6-[(Z)-2,3-dihydroxyprop-2-enoxy]pyrazin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C23H21ClN6O4 — CID 163650558

About (9S)-5-(3-chlorophenyl)-N-[6-[(Z)-2,3-dihydroxyprop-2-enoxy]pyrazin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-(3-chlorophenyl)-N-[6-[(Z)-2,3-dihydroxyprop-2-enoxy]pyrazin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 163650558) has the molecular formula C23H21ClN6O4 and a molecular weight of 480.91 g/mol. Its IUPAC name is (9S)-5-(3-chlorophenyl)-N-[6-[(Z)-2,3-dihydroxyprop-2-enoxy]pyrazin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-5-(3-chlorophenyl)-N-[6-[(Z)-2,3-dihydroxyprop-2-enoxy]pyrazin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 163650558
• Molecular Formula: C23H21ClN6O4
• Molecular Weight: 480.91 g/mol
• Exact Mass: 480.13
• IUPAC Name: (9S)-5-(3-chlorophenyl)-N-[6-[(Z)-2,3-dihydroxyprop-2-enoxy]pyrazin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: O=C(Nc1cncc(OC/C(O)=C/O)n1)N1c2nc(-c3cccc(Cl)c3)ccc2N2CC[C@H]1C2
• InChI: InChI=1S/C23H21ClN6O4/c24-15-3-1-2-14(8-15)18-4-5-19-22(26-18)30(16-6-7-29(19)11-16)23(33)28-20-9-25-10-21(27-20)34-13-17(32)12-31/h1-5,8-10,12,16,31-32H,6-7,11,13H2,(H,27,28,33)/b17-12-/t16-/m0/s1
• InChIKey: ILXBNPCASKSKNW-BQGMYUGNSA-N
• XLogP: 4.16
• TPSA: 123.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.91
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S)-5-(3-chlorophenyl)-N-[6-[(Z)-2,3-dihydroxyprop-2-enoxy]pyrazin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of (9S)-5-(3-chlorophenyl)-N-[6-[(Z)-2,3-dihydroxyprop-2-enoxy]pyrazin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 163650558) is (9S)-5-(3-chlorophenyl)-N-[6-[(Z)-2,3-dihydroxyprop-2-enoxy]pyrazin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for (9S)-5-(3-chlorophenyl)-N-[6-[(Z)-2,3-dihydroxyprop-2-enoxy]pyrazin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-5-(3-chlorophenyl)-N-[6-[(Z)-2,3-dihydroxyprop-2-enoxy]pyrazin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1cncc(OC/C(O)=C/O)n1)N1c2nc(-c3cccc(Cl)c3)ccc2N2CC[C@H]1C2.

What is the InChIKey of (9S)-5-(3-chlorophenyl)-N-[6-[(Z)-2,3-dihydroxyprop-2-enoxy]pyrazin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is ILXBNPCASKSKNW-BQGMYUGNSA-N. The full InChI is InChI=1S/C23H21ClN6O4/c24-15-3-1-2-14(8-15)18-4-5-19-22(26-18)30(16-6-7-29(19)11-16)23(33)28-20-9-25-10-21(27-20)34-13-17(32)12-31/h1-5,8-10,12,16,31-32H,6-7,11,13H2,(H,27,28,33)/b17-12-/t16-/m0/s1.

What are the key properties of (9S)-5-(3-chlorophenyl)-N-[6-[(Z)-2,3-dihydroxyprop-2-enoxy]pyrazin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-5-(3-chlorophenyl)-N-[6-[(Z)-2,3-dihydroxyprop-2-enoxy]pyrazin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 480.91 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-(3-chlorophenyl)-N-[6-[(Z)-2,3-dihydroxyprop-2-enoxy]pyrazin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 163650558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).