(1S,9S,10S)-5-(quinolin-6-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid

C27H28F3N3O3 — CID 50913908

About (1S,9S,10S)-5-(quinolin-6-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid

(1S,9S,10S)-5-(quinolin-6-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid (PubChem CID 50913908) has the molecular formula C27H28F3N3O3 and a molecular weight of 499.53 g/mol. Its IUPAC name is (1S,9S,10S)-5-(quinolin-6-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (1S,9S,10S)-5-(quinolin-6-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid
• PubChem CID: 50913908
• Molecular Formula: C27H28F3N3O3
• Molecular Weight: 499.53 g/mol
• Exact Mass: 499.21
• IUPAC Name: (1S,9S,10S)-5-(quinolin-6-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.Oc1cc2c(cc1Nc1ccc3ncccc3c1)C[C@@H]1NCC[C@]23CCCC[C@H]13
• InChI: InChI=1S/C25H27N3O.C2HF3O2/c29-24-15-20-17(13-22-19-5-1-2-8-25(19,20)9-11-27-22)14-23(24)28-18-6-7-21-16(12-18)4-3-10-26-21;3-2(4,5)1(6)7/h3-4,6-7,10,12,14-15,19,22,27-29H,1-2,5,8-9,11,13H2;(H,6,7)/t19-,22+,25+;/m1./s1
• InChIKey: NJYWCPINUPYFFX-CNRKIQCYSA-N
• XLogP: 5.66
• TPSA: 94.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.53
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,9S,10S)-5-(quinolin-6-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid?

The IUPAC name of (1S,9S,10S)-5-(quinolin-6-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid (CID 50913908) is (1S,9S,10S)-5-(quinolin-6-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (1S,9S,10S)-5-(quinolin-6-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid?

The canonical SMILES for (1S,9S,10S)-5-(quinolin-6-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.Oc1cc2c(cc1Nc1ccc3ncccc3c1)C[C@@H]1NCC[C@]23CCCC[C@H]13.

What is the InChIKey of (1S,9S,10S)-5-(quinolin-6-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid?

The InChIKey is NJYWCPINUPYFFX-CNRKIQCYSA-N. The full InChI is InChI=1S/C25H27N3O.C2HF3O2/c29-24-15-20-17(13-22-19-5-1-2-8-25(19,20)9-11-27-22)14-23(24)28-18-6-7-21-16(12-18)4-3-10-26-21;3-2(4,5)1(6)7/h3-4,6-7,10,12,14-15,19,22,27-29H,1-2,5,8-9,11,13H2;(H,6,7)/t19-,22+,25+;/m1./s1.

What are the key properties of (1S,9S,10S)-5-(quinolin-6-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid?

(1S,9S,10S)-5-(quinolin-6-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid has a molecular weight of 499.53 g/mol, XLogP of 5.66, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9S,10S)-5-(quinolin-6-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 50913908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).