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

C24H27N5O — CID 11603742

IUPAC2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-methyl-N-naphthalen-1-ylimidazole-4-carboxamide
SMILESCC#CCn1c(C(=O)N(C)c2cccc3ccccc23)cnc1N1CCCC(N)C1
InChIInChI=1S/C24H27N5O/c1-3-4-15-29-22(16-26-24(29)28-14-8-11-19(25)17-28)23(30)27(2)21-13-7-10-18-9-5-6-12-20(18)21/h5-7,9-10,12-13,16,19H,8,11,14-15,17,25H2,1-2H3
InChIKeyRTIAFISXRMEOCR-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.26
Rot. Bonds4

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

2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-methyl-N-naphthalen-1-ylimidazole-4-carboxamide (PubChem CID 11603742) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-methyl-N-naphthalen-1-ylimidazole-4-carboxamide.

Molecular Properties

Compound Name2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-methyl-N-naphthalen-1-ylimidazole-4-carboxamide
PubChem CID11603742
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-methyl-N-naphthalen-1-ylimidazole-4-carboxamide
SMILESCC#CCn1c(C(=O)N(C)c2cccc3ccccc23)cnc1N1CCCC(N)C1
InChIInChI=1S/C24H27N5O/c1-3-4-15-29-22(16-26-24(29)28-14-8-11-19(25)17-28)23(30)27(2)21-13-7-10-18-9-5-6-12-20(18)21/h5-7,9-10,12-13,16,19H,8,11,14-15,17,25H2,1-2H3
InChIKeyRTIAFISXRMEOCR-UHFFFAOYSA-N
XLogP3.26
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-methyl-N-naphthalen-1-ylimidazole-4-carboxamide with MolForge

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Related Compounds

2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-methyl-N-phenanthridin-6-ylimidazole-4-carboxamide
CID 11641011
2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-(quinolin-3-ylmethyl)imidazole-4-carboxamide
CID 59857690
5-(3-aminopiperidin-1-yl)-4-but-2-ynyl-N-(phenanthren-9-ylmethyl)-1,2,4-triazole-3-carboxamide
CID 59857698
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione
CID 11442459
2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[2-(2-hydroxyphenyl)-2-oxoethyl]imidazo[4,5-c]pyridin-4-one
CID 21054468
2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-(1H-cyclopropa[a]naphthalen-1-yl)-2,6-dioxopurin-3-yl]acetonitrile
CID 87599711
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-(quinazolin-2-ylmethyl)-2H-purin-6-one
CID 126669826
2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(2-phenylethyl)imidazo[4,5-d]pyridazin-4-one
CID 21054526
acetic acid;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
CID 46829580
2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 68830365
4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-2-methylisoquinolin-1-one
CID 21054380
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(1-methylphenanthridin-6-yl)methyl]purine-2,6-dione
CID 68569233

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-methyl-N-naphthalen-1-ylimidazole-4-carboxamide?
The IUPAC name of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-methyl-N-naphthalen-1-ylimidazole-4-carboxamide (CID 11603742) is 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-methyl-N-naphthalen-1-ylimidazole-4-carboxamide.
What is the SMILES notation for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-methyl-N-naphthalen-1-ylimidazole-4-carboxamide?
The canonical SMILES for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-methyl-N-naphthalen-1-ylimidazole-4-carboxamide is CC#CCn1c(C(=O)N(C)c2cccc3ccccc23)cnc1N1CCCC(N)C1.
What is the InChIKey of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-methyl-N-naphthalen-1-ylimidazole-4-carboxamide?
The InChIKey is RTIAFISXRMEOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O/c1-3-4-15-29-22(16-26-24(29)28-14-8-11-19(25)17-28)23(30)27(2)21-13-7-10-18-9-5-6-12-20(18)21/h5-7,9-10,12-13,16,19H,8,11,14-15,17,25H2,1-2H3.
What are the key properties of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-methyl-N-naphthalen-1-ylimidazole-4-carboxamide?
2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-methyl-N-naphthalen-1-ylimidazole-4-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-methyl-N-naphthalen-1-ylimidazole-4-carboxamide is sourced from PubChem (CID 11603742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).