2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-methyl-N-phenanthridin-6-ylimidazole-4-carboxamide

C27H28N6O — CID 11641011

IUPAC2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-methyl-N-phenanthridin-6-ylimidazole-4-carboxamide
SMILESCC#CCn1c(C(=O)N(C)c2nc3ccccc3c3ccccc23)cnc1N1CCCC(N)C1
InChIInChI=1S/C27H28N6O/c1-3-4-16-33-24(17-29-27(33)32-15-9-10-19(28)18-32)26(34)31(2)25-22-13-6-5-11-20(22)21-12-7-8-14-23(21)30-25/h5-8,11-14,17,19H,9-10,15-16,18,28H2,1-2H3
InChIKeyDHTFNZQVOQJRBZ-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.81
Rot. Bonds4

About 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-methyl-N-phenanthridin-6-ylimidazole-4-carboxamide

2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-methyl-N-phenanthridin-6-ylimidazole-4-carboxamide (PubChem CID 11641011) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-methyl-N-phenanthridin-6-ylimidazole-4-carboxamide.

Molecular Properties

Compound Name2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-methyl-N-phenanthridin-6-ylimidazole-4-carboxamide
PubChem CID11641011
Molecular FormulaC27H28N6O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC Name2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-methyl-N-phenanthridin-6-ylimidazole-4-carboxamide
SMILESCC#CCn1c(C(=O)N(C)c2nc3ccccc3c3ccccc23)cnc1N1CCCC(N)C1
InChIInChI=1S/C27H28N6O/c1-3-4-16-33-24(17-29-27(33)32-15-9-10-19(28)18-32)26(34)31(2)25-22-13-6-5-11-20(22)21-12-7-8-14-23(21)30-25/h5-8,11-14,17,19H,9-10,15-16,18,28H2,1-2H3
InChIKeyDHTFNZQVOQJRBZ-UHFFFAOYSA-N
XLogP3.81
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.81
H-Bond Donors ≤ 51
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 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-methyl-N-phenanthridin-6-ylimidazole-4-carboxamide?
The IUPAC name of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-methyl-N-phenanthridin-6-ylimidazole-4-carboxamide (CID 11641011) is 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-methyl-N-phenanthridin-6-ylimidazole-4-carboxamide.
What is the SMILES notation for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-methyl-N-phenanthridin-6-ylimidazole-4-carboxamide?
The canonical SMILES for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-methyl-N-phenanthridin-6-ylimidazole-4-carboxamide is CC#CCn1c(C(=O)N(C)c2nc3ccccc3c3ccccc23)cnc1N1CCCC(N)C1.
What is the InChIKey of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-methyl-N-phenanthridin-6-ylimidazole-4-carboxamide?
The InChIKey is DHTFNZQVOQJRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c1-3-4-16-33-24(17-29-27(33)32-15-9-10-19(28)18-32)26(34)31(2)25-22-13-6-5-11-20(22)21-12-7-8-14-23(21)30-25/h5-8,11-14,17,19H,9-10,15-16,18,28H2,1-2H3.
What are the key properties of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-methyl-N-phenanthridin-6-ylimidazole-4-carboxamide?
2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-methyl-N-phenanthridin-6-ylimidazole-4-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-methyl-N-phenanthridin-6-ylimidazole-4-carboxamide is sourced from PubChem (CID 11641011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).