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

C27H41N7O4 — CID 134138807

IUPACpropyl 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)OCCC)CC1)c(=O)n2C
InChIInChI=1S/C27H41N7O4/c1-4-6-14-33-22-23(29-26(33)32-13-7-9-21(28)19-32)30(3)27(37)34(24(22)35)15-8-12-31-16-10-20(11-17-31)25(36)38-18-5-2/h20-21H,5,7-19,28H2,1-3H3/t21-/m1/s1
InChIKeyVVDRRDQDABYLIZ-OAQYLSRUSA-N
MW527.67 g/mol
LogP0.90
Rot. Bonds9

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

propyl 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 134138807) has the molecular formula C27H41N7O4 and a molecular weight of 527.67 g/mol. Its IUPAC name is propyl 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 Namepropyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate
PubChem CID134138807
Molecular FormulaC27H41N7O4
Molecular Weight527.67 g/mol
Exact Mass527.32
IUPAC Namepropyl 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)OCCC)CC1)c(=O)n2C
InChIInChI=1S/C27H41N7O4/c1-4-6-14-33-22-23(29-26(33)32-13-7-9-21(28)19-32)30(3)27(37)34(24(22)35)15-8-12-31-16-10-20(11-17-31)25(36)38-18-5-2/h20-21H,5,7-19,28H2,1-3H3/t21-/m1/s1
InChIKeyVVDRRDQDABYLIZ-OAQYLSRUSA-N
XLogP0.90
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 50.90
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 propyl 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 propyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate (CID 134138807) is propyl 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 propyl 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 propyl 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)OCCC)CC1)c(=O)n2C.
What is the InChIKey of propyl 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 VVDRRDQDABYLIZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H41N7O4/c1-4-6-14-33-22-23(29-26(33)32-13-7-9-21(28)19-32)30(3)27(37)34(24(22)35)15-8-12-31-16-10-20(11-17-31)25(36)38-18-5-2/h20-21H,5,7-19,28H2,1-3H3/t21-/m1/s1.
What are the key properties of propyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate?
propyl 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 527.67 g/mol, XLogP of 0.90, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 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 134138807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).