10-[3-(2-hydroxyethylamino)propyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid

C26H24F3N3O4 — CID 24949540

IUPAC10-[3-(2-hydroxyethylamino)propyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1c2ccccc2cc2n1Cc1c-2nc2ccccc2c1CCCNCCO
InChIInChI=1S/C24H23N3O2.C2HF3O2/c28-13-12-25-11-5-9-18-19-8-3-4-10-21(19)26-23-20(18)15-27-22(23)14-16-6-1-2-7-17(16)24(27)29;3-2(4,5)1(6)7/h1-4,6-8,10,14,25,28H,5,9,11-13,15H2;(H,6,7)
InChIKeyKVWNKLHJHRPJRZ-UHFFFAOYSA-N
MW499.49 g/mol
LogP3.73
Rot. Bonds6

About 10-[3-(2-hydroxyethylamino)propyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid

10-[3-(2-hydroxyethylamino)propyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid (PubChem CID 24949540) has the molecular formula C26H24F3N3O4 and a molecular weight of 499.49 g/mol. Its IUPAC name is 10-[3-(2-hydroxyethylamino)propyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name10-[3-(2-hydroxyethylamino)propyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid
PubChem CID24949540
Molecular FormulaC26H24F3N3O4
Molecular Weight499.49 g/mol
Exact Mass499.17
IUPAC Name10-[3-(2-hydroxyethylamino)propyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1c2ccccc2cc2n1Cc1c-2nc2ccccc2c1CCCNCCO
InChIInChI=1S/C24H23N3O2.C2HF3O2/c28-13-12-25-11-5-9-18-19-8-3-4-10-21(19)26-23-20(18)15-27-22(23)14-16-6-1-2-7-17(16)24(27)29;3-2(4,5)1(6)7/h1-4,6-8,10,14,25,28H,5,9,11-13,15H2;(H,6,7)
InChIKeyKVWNKLHJHRPJRZ-UHFFFAOYSA-N
XLogP3.73
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 10-[3-(2-hydroxyethylamino)propyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[3-(2-hydroxyethylamino)propyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 10-[3-(2-hydroxyethylamino)propyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid (CID 24949540) is 10-[3-(2-hydroxyethylamino)propyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 10-[3-(2-hydroxyethylamino)propyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 10-[3-(2-hydroxyethylamino)propyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1c2ccccc2cc2n1Cc1c-2nc2ccccc2c1CCCNCCO.
What is the InChIKey of 10-[3-(2-hydroxyethylamino)propyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid?
The InChIKey is KVWNKLHJHRPJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2.C2HF3O2/c28-13-12-25-11-5-9-18-19-8-3-4-10-21(19)26-23-20(18)15-27-22(23)14-16-6-1-2-7-17(16)24(27)29;3-2(4,5)1(6)7/h1-4,6-8,10,14,25,28H,5,9,11-13,15H2;(H,6,7).
What are the key properties of 10-[3-(2-hydroxyethylamino)propyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid?
10-[3-(2-hydroxyethylamino)propyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid has a molecular weight of 499.49 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(2-hydroxyethylamino)propyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24949540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).