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

C27H41N7O4 — CID 134141415

IUPACpropan-2-yl 1-[3-[7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate
SMILESCC#CCn1c(N2CCCNCC2)nc2c1c(=O)n(CCCN1CCC(C(=O)OC(C)C)CC1)c(=O)n2C
InChIInChI=1S/C27H41N7O4/c1-5-6-15-33-22-23(29-26(33)32-14-7-11-28-12-19-32)30(4)27(37)34(24(22)35)16-8-13-31-17-9-21(10-18-31)25(36)38-20(2)3/h20-21,28H,7-19H2,1-4H3
InChIKeyOFJTZKPUEJEECX-UHFFFAOYSA-N
MW527.67 g/mol
LogP0.77
Rot. Bonds8

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

propan-2-yl 1-[3-[7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate (PubChem CID 134141415) has the molecular formula C27H41N7O4 and a molecular weight of 527.67 g/mol. Its IUPAC name is propan-2-yl 1-[3-[7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-[3-[7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate
PubChem CID134141415
Molecular FormulaC27H41N7O4
Molecular Weight527.67 g/mol
Exact Mass527.32
IUPAC Namepropan-2-yl 1-[3-[7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate
SMILESCC#CCn1c(N2CCCNCC2)nc2c1c(=O)n(CCCN1CCC(C(=O)OC(C)C)CC1)c(=O)n2C
InChIInChI=1S/C27H41N7O4/c1-5-6-15-33-22-23(29-26(33)32-14-7-11-28-12-19-32)30(4)27(37)34(24(22)35)16-8-13-31-17-9-21(10-18-31)25(36)38-20(2)3/h20-21,28H,7-19H2,1-4H3
InChIKeyOFJTZKPUEJEECX-UHFFFAOYSA-N
XLogP0.77
TPSA106.63 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 50.77
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 propan-2-yl 1-[3-[7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate?
The IUPAC name of propan-2-yl 1-[3-[7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate (CID 134141415) is propan-2-yl 1-[3-[7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate.
What is the SMILES notation for propan-2-yl 1-[3-[7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate?
The canonical SMILES for propan-2-yl 1-[3-[7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate is CC#CCn1c(N2CCCNCC2)nc2c1c(=O)n(CCCN1CCC(C(=O)OC(C)C)CC1)c(=O)n2C.
What is the InChIKey of propan-2-yl 1-[3-[7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate?
The InChIKey is OFJTZKPUEJEECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N7O4/c1-5-6-15-33-22-23(29-26(33)32-14-7-11-28-12-19-32)30(4)27(37)34(24(22)35)16-8-13-31-17-9-21(10-18-31)25(36)38-20(2)3/h20-21,28H,7-19H2,1-4H3.
What are the key properties of propan-2-yl 1-[3-[7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate?
propan-2-yl 1-[3-[7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate has a molecular weight of 527.67 g/mol, XLogP of 0.77, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-[3-[7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate is sourced from PubChem (CID 134141415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).