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

C28H43N7O4 — CID 134139792

IUPACpropan-2-yl 1-[4-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]butyl]piperidine-4-carboxylate
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCCN1CCC(C(=O)OC(C)C)CC1)c(=O)n2C
InChIInChI=1S/C28H43N7O4/c1-5-6-15-34-23-24(30-27(34)33-14-9-10-22(29)19-33)31(4)28(38)35(25(23)36)16-8-7-13-32-17-11-21(12-18-32)26(37)39-20(2)3/h20-22H,7-19,29H2,1-4H3/t22-/m1/s1
InChIKeyXPNLCZIPHRBXMF-JOCHJYFZSA-N
MW541.70 g/mol
LogP1.29
Rot. Bonds9

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

propan-2-yl 1-[4-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]butyl]piperidine-4-carboxylate (PubChem CID 134139792) has the molecular formula C28H43N7O4 and a molecular weight of 541.70 g/mol. Its IUPAC name is propan-2-yl 1-[4-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]butyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-[4-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]butyl]piperidine-4-carboxylate
PubChem CID134139792
Molecular FormulaC28H43N7O4
Molecular Weight541.70 g/mol
Exact Mass541.34
IUPAC Namepropan-2-yl 1-[4-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]butyl]piperidine-4-carboxylate
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCCN1CCC(C(=O)OC(C)C)CC1)c(=O)n2C
InChIInChI=1S/C28H43N7O4/c1-5-6-15-34-23-24(30-27(34)33-14-9-10-22(29)19-33)31(4)28(38)35(25(23)36)16-8-7-13-32-17-11-21(12-18-32)26(37)39-20(2)3/h20-22H,7-19,29H2,1-4H3/t22-/m1/s1
InChIKeyXPNLCZIPHRBXMF-JOCHJYFZSA-N
XLogP1.29
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.70
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-[4-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]butyl]piperidine-4-carboxylate?
The IUPAC name of propan-2-yl 1-[4-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]butyl]piperidine-4-carboxylate (CID 134139792) is propan-2-yl 1-[4-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]butyl]piperidine-4-carboxylate.
What is the SMILES notation for propan-2-yl 1-[4-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]butyl]piperidine-4-carboxylate?
The canonical SMILES for propan-2-yl 1-[4-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]butyl]piperidine-4-carboxylate is CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCCN1CCC(C(=O)OC(C)C)CC1)c(=O)n2C.
What is the InChIKey of propan-2-yl 1-[4-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]butyl]piperidine-4-carboxylate?
The InChIKey is XPNLCZIPHRBXMF-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H43N7O4/c1-5-6-15-34-23-24(30-27(34)33-14-9-10-22(29)19-33)31(4)28(38)35(25(23)36)16-8-7-13-32-17-11-21(12-18-32)26(37)39-20(2)3/h20-22H,7-19,29H2,1-4H3/t22-/m1/s1.
What are the key properties of propan-2-yl 1-[4-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]butyl]piperidine-4-carboxylate?
propan-2-yl 1-[4-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]butyl]piperidine-4-carboxylate has a molecular weight of 541.70 g/mol, XLogP of 1.29, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-[4-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]butyl]piperidine-4-carboxylate is sourced from PubChem (CID 134139792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).