4-(2-aminoethynyl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol

C24H23N5O — CID 163892207

IUPAC4-(2-aminoethynyl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol
SMILESNC#Cc1ncc2[nH]c3ncc(-c4ccc(CN5CCCCC5)cc4)cc3c2c1O
InChIInChI=1S/C24H23N5O/c25-9-8-20-23(30)22-19-12-18(13-27-24(19)28-21(22)14-26-20)17-6-4-16(5-7-17)15-29-10-2-1-3-11-29/h4-7,12-14,30H,1-3,10-11,15,25H2,(H,27,28)
InChIKeyQCMIFQWOHRXQLC-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.74
Rot. Bonds3

About 4-(2-aminoethynyl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol

4-(2-aminoethynyl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol (PubChem CID 163892207) has the molecular formula C24H23N5O and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-(2-aminoethynyl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol.

Molecular Properties

Compound Name4-(2-aminoethynyl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol
PubChem CID163892207
Molecular FormulaC24H23N5O
Molecular Weight397.48 g/mol
Exact Mass397.19
IUPAC Name4-(2-aminoethynyl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol
SMILESNC#Cc1ncc2[nH]c3ncc(-c4ccc(CN5CCCCC5)cc4)cc3c2c1O
InChIInChI=1S/C24H23N5O/c25-9-8-20-23(30)22-19-12-18(13-27-24(19)28-21(22)14-26-20)17-6-4-16(5-7-17)15-29-10-2-1-3-11-29/h4-7,12-14,30H,1-3,10-11,15,25H2,(H,27,28)
InChIKeyQCMIFQWOHRXQLC-UHFFFAOYSA-N
XLogP3.74
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2-aminoethynyl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethynyl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol?
The IUPAC name of 4-(2-aminoethynyl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol (CID 163892207) is 4-(2-aminoethynyl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol.
What is the SMILES notation for 4-(2-aminoethynyl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol?
The canonical SMILES for 4-(2-aminoethynyl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol is NC#Cc1ncc2[nH]c3ncc(-c4ccc(CN5CCCCC5)cc4)cc3c2c1O.
What is the InChIKey of 4-(2-aminoethynyl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol?
The InChIKey is QCMIFQWOHRXQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O/c25-9-8-20-23(30)22-19-12-18(13-27-24(19)28-21(22)14-26-20)17-6-4-16(5-7-17)15-29-10-2-1-3-11-29/h4-7,12-14,30H,1-3,10-11,15,25H2,(H,27,28).
What are the key properties of 4-(2-aminoethynyl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol?
4-(2-aminoethynyl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol has a molecular weight of 397.48 g/mol, XLogP of 3.74, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethynyl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol is sourced from PubChem (CID 163892207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).