cyclopentyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate

C29H43N7O4 — CID 134134276

IUPACcyclopentyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCC(C(=O)OC3CCCC3)CC1)c(=O)n2C
InChIInChI=1S/C29H43N7O4/c1-3-4-16-35-24-25(31-28(35)34-15-7-9-22(30)20-34)32(2)29(39)36(26(24)37)17-8-14-33-18-12-21(13-19-33)27(38)40-23-10-5-6-11-23/h21-23H,5-20,30H2,1-2H3/t22-/m1/s1
InChIKeyRKULEWXSZJQINA-JOCHJYFZSA-N
MW553.71 g/mol
LogP1.44
Rot. Bonds8

About cyclopentyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate

cyclopentyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate (PubChem CID 134134276) has the molecular formula C29H43N7O4 and a molecular weight of 553.71 g/mol. Its IUPAC name is cyclopentyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namecyclopentyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate
PubChem CID134134276
Molecular FormulaC29H43N7O4
Molecular Weight553.71 g/mol
Exact Mass553.34
IUPAC Namecyclopentyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCC(C(=O)OC3CCCC3)CC1)c(=O)n2C
InChIInChI=1S/C29H43N7O4/c1-3-4-16-35-24-25(31-28(35)34-15-7-9-22(30)20-34)32(2)29(39)36(26(24)37)17-8-14-33-18-12-21(13-19-33)27(38)40-23-10-5-6-11-23/h21-23H,5-20,30H2,1-2H3/t22-/m1/s1
InChIKeyRKULEWXSZJQINA-JOCHJYFZSA-N
XLogP1.44
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate?
The IUPAC name of cyclopentyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate (CID 134134276) is cyclopentyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate.
What is the SMILES notation for cyclopentyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate?
The canonical SMILES for cyclopentyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate is CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCC(C(=O)OC3CCCC3)CC1)c(=O)n2C.
What is the InChIKey of cyclopentyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate?
The InChIKey is RKULEWXSZJQINA-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H43N7O4/c1-3-4-16-35-24-25(31-28(35)34-15-7-9-22(30)20-34)32(2)29(39)36(26(24)37)17-8-14-33-18-12-21(13-19-33)27(38)40-23-10-5-6-11-23/h21-23H,5-20,30H2,1-2H3/t22-/m1/s1.
What are the key properties of cyclopentyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate?
cyclopentyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate has a molecular weight of 553.71 g/mol, XLogP of 1.44, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate is sourced from PubChem (CID 134134276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).