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

C25H37N7O4 — CID 134132454

IUPACmethyl 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)OC)CC1)c(=O)n2C
InChIInChI=1S/C25H37N7O4/c1-4-5-13-31-20-21(27-24(31)30-12-6-8-19(26)17-30)28(2)25(35)32(22(20)33)14-7-11-29-15-9-18(10-16-29)23(34)36-3/h18-19H,6-17,26H2,1-3H3/t19-/m1/s1
InChIKeyCIQWQMOGLMMKAA-LJQANCHMSA-N
MW499.62 g/mol
LogP0.12
Rot. Bonds7

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

methyl 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 134132454) has the molecular formula C25H37N7O4 and a molecular weight of 499.62 g/mol. Its IUPAC name is methyl 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 Namemethyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate
PubChem CID134132454
Molecular FormulaC25H37N7O4
Molecular Weight499.62 g/mol
Exact Mass499.29
IUPAC Namemethyl 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)OC)CC1)c(=O)n2C
InChIInChI=1S/C25H37N7O4/c1-4-5-13-31-20-21(27-24(31)30-12-6-8-19(26)17-30)28(2)25(35)32(22(20)33)14-7-11-29-15-9-18(10-16-29)23(34)36-3/h18-19H,6-17,26H2,1-3H3/t19-/m1/s1
InChIKeyCIQWQMOGLMMKAA-LJQANCHMSA-N
XLogP0.12
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 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 methyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate (CID 134132454) is methyl 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 methyl 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 methyl 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)OC)CC1)c(=O)n2C.
What is the InChIKey of methyl 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 CIQWQMOGLMMKAA-LJQANCHMSA-N. The full InChI is InChI=1S/C25H37N7O4/c1-4-5-13-31-20-21(27-24(31)30-12-6-8-19(26)17-30)28(2)25(35)32(22(20)33)14-7-11-29-15-9-18(10-16-29)23(34)36-3/h18-19H,6-17,26H2,1-3H3/t19-/m1/s1.
What are the key properties of methyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate?
methyl 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 499.62 g/mol, XLogP of 0.12, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 134132454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).