5-(3-aminopiperidin-1-yl)-4-but-2-ynyl-N-(phenanthren-9-ylmethyl)-1,2,4-triazole-3-carboxamide

C27H28N6O — CID 59857698

IUPAC5-(3-aminopiperidin-1-yl)-4-but-2-ynyl-N-(phenanthren-9-ylmethyl)-1,2,4-triazole-3-carboxamide
SMILESCC#CCn1c(C(=O)NCc2cc3ccccc3c3ccccc23)nnc1N1CCCC(N)C1
InChIInChI=1S/C27H28N6O/c1-2-3-15-33-25(30-31-27(33)32-14-8-10-21(28)18-32)26(34)29-17-20-16-19-9-4-5-11-22(19)24-13-7-6-12-23(20)24/h4-7,9,11-13,16,21H,8,10,14-15,17-18,28H2,1H3,(H,29,34)
InChIKeyYTZACMLIUUIATQ-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.47
Rot. Bonds5

About 5-(3-aminopiperidin-1-yl)-4-but-2-ynyl-N-(phenanthren-9-ylmethyl)-1,2,4-triazole-3-carboxamide

5-(3-aminopiperidin-1-yl)-4-but-2-ynyl-N-(phenanthren-9-ylmethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 59857698) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is 5-(3-aminopiperidin-1-yl)-4-but-2-ynyl-N-(phenanthren-9-ylmethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-(3-aminopiperidin-1-yl)-4-but-2-ynyl-N-(phenanthren-9-ylmethyl)-1,2,4-triazole-3-carboxamide
PubChem CID59857698
Molecular FormulaC27H28N6O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC Name5-(3-aminopiperidin-1-yl)-4-but-2-ynyl-N-(phenanthren-9-ylmethyl)-1,2,4-triazole-3-carboxamide
SMILESCC#CCn1c(C(=O)NCc2cc3ccccc3c3ccccc23)nnc1N1CCCC(N)C1
InChIInChI=1S/C27H28N6O/c1-2-3-15-33-25(30-31-27(33)32-14-8-10-21(28)18-32)26(34)29-17-20-16-19-9-4-5-11-22(19)24-13-7-6-12-23(20)24/h4-7,9,11-13,16,21H,8,10,14-15,17-18,28H2,1H3,(H,29,34)
InChIKeyYTZACMLIUUIATQ-UHFFFAOYSA-N
XLogP3.47
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopiperidin-1-yl)-4-but-2-ynyl-N-(phenanthren-9-ylmethyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-(3-aminopiperidin-1-yl)-4-but-2-ynyl-N-(phenanthren-9-ylmethyl)-1,2,4-triazole-3-carboxamide (CID 59857698) is 5-(3-aminopiperidin-1-yl)-4-but-2-ynyl-N-(phenanthren-9-ylmethyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-(3-aminopiperidin-1-yl)-4-but-2-ynyl-N-(phenanthren-9-ylmethyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-(3-aminopiperidin-1-yl)-4-but-2-ynyl-N-(phenanthren-9-ylmethyl)-1,2,4-triazole-3-carboxamide is CC#CCn1c(C(=O)NCc2cc3ccccc3c3ccccc23)nnc1N1CCCC(N)C1.
What is the InChIKey of 5-(3-aminopiperidin-1-yl)-4-but-2-ynyl-N-(phenanthren-9-ylmethyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is YTZACMLIUUIATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c1-2-3-15-33-25(30-31-27(33)32-14-8-10-21(28)18-32)26(34)29-17-20-16-19-9-4-5-11-22(19)24-13-7-6-12-23(20)24/h4-7,9,11-13,16,21H,8,10,14-15,17-18,28H2,1H3,(H,29,34).
What are the key properties of 5-(3-aminopiperidin-1-yl)-4-but-2-ynyl-N-(phenanthren-9-ylmethyl)-1,2,4-triazole-3-carboxamide?
5-(3-aminopiperidin-1-yl)-4-but-2-ynyl-N-(phenanthren-9-ylmethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopiperidin-1-yl)-4-but-2-ynyl-N-(phenanthren-9-ylmethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 59857698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).