[1-[4-(3-amino-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-15-yl)butyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid

C25H28F3N5O3 — CID 53491614

IUPAC[1-[4-(3-amino-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-15-yl)butyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESNc1c2c(nc3ccccc13)CC1C=C(CCCCn3cc(CO)nn3)CC2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N5O.C2HF3O2/c24-23-19-6-1-2-7-20(19)25-21-12-16-9-15(10-17(11-16)22(21)23)5-3-4-8-28-13-18(14-29)26-27-28;3-2(4,5)1(6)7/h1-2,6-7,9,13,16-17,29H,3-5,8,10-12,14H2,(H2,24,25);(H,6,7)
InChIKeyZGUAXWZSGQKTOO-UHFFFAOYSA-N
MW503.53 g/mol
LogP4.38
Rot. Bonds6

About [1-[4-(3-amino-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-15-yl)butyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid

[1-[4-(3-amino-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-15-yl)butyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 53491614) has the molecular formula C25H28F3N5O3 and a molecular weight of 503.53 g/mol. Its IUPAC name is [1-[4-(3-amino-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-15-yl)butyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[4-(3-amino-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-15-yl)butyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
PubChem CID53491614
Molecular FormulaC25H28F3N5O3
Molecular Weight503.53 g/mol
Exact Mass503.21
IUPAC Name[1-[4-(3-amino-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-15-yl)butyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESNc1c2c(nc3ccccc13)CC1C=C(CCCCn3cc(CO)nn3)CC2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N5O.C2HF3O2/c24-23-19-6-1-2-7-20(19)25-21-12-16-9-15(10-17(11-16)22(21)23)5-3-4-8-28-13-18(14-29)26-27-28;3-2(4,5)1(6)7/h1-2,6-7,9,13,16-17,29H,3-5,8,10-12,14H2,(H2,24,25);(H,6,7)
InChIKeyZGUAXWZSGQKTOO-UHFFFAOYSA-N
XLogP4.38
TPSA127.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(3-amino-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-15-yl)butyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[4-(3-amino-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-15-yl)butyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid (CID 53491614) is [1-[4-(3-amino-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-15-yl)butyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[4-(3-amino-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-15-yl)butyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[4-(3-amino-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-15-yl)butyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid is Nc1c2c(nc3ccccc13)CC1C=C(CCCCn3cc(CO)nn3)CC2C1.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[4-(3-amino-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-15-yl)butyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The InChIKey is ZGUAXWZSGQKTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O.C2HF3O2/c24-23-19-6-1-2-7-20(19)25-21-12-16-9-15(10-17(11-16)22(21)23)5-3-4-8-28-13-18(14-29)26-27-28;3-2(4,5)1(6)7/h1-2,6-7,9,13,16-17,29H,3-5,8,10-12,14H2,(H2,24,25);(H,6,7).
What are the key properties of [1-[4-(3-amino-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-15-yl)butyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
[1-[4-(3-amino-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-15-yl)butyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 503.53 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(3-amino-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-15-yl)butyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53491614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).