ethyl 4-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]piperazine-1-carboxylate

C31H44N8O7 — CID 66781395

IUPACethyl 4-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCN(Cc3ccc(CC(=O)OC)cc3)C(=O)CN3CCN(C(=O)OCC)CC3)c2n1
InChIInChI=1S/C31H44N8O7/c1-4-6-18-46-29-34-27(32)26-28(35-29)39(30(42)33-26)13-7-12-38(20-23-10-8-22(9-11-23)19-25(41)44-3)24(40)21-36-14-16-37(17-15-36)31(43)45-5-2/h8-11H,4-7,12-21H2,1-3H3,(H,33,42)(H2,32,34,35)
InChIKeyNNCAEGLGUYEEOU-UHFFFAOYSA-N
MW640.74 g/mol
LogP1.79
Rot. Bonds15

About ethyl 4-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]piperazine-1-carboxylate

ethyl 4-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 66781395) has the molecular formula C31H44N8O7 and a molecular weight of 640.74 g/mol. Its IUPAC name is ethyl 4-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]piperazine-1-carboxylate
PubChem CID66781395
Molecular FormulaC31H44N8O7
Molecular Weight640.74 g/mol
Exact Mass640.33
IUPAC Nameethyl 4-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCN(Cc3ccc(CC(=O)OC)cc3)C(=O)CN3CCN(C(=O)OCC)CC3)c2n1
InChIInChI=1S/C31H44N8O7/c1-4-6-18-46-29-34-27(32)26-28(35-29)39(30(42)33-26)13-7-12-38(20-23-10-8-22(9-11-23)19-25(41)44-3)24(40)21-36-14-16-37(17-15-36)31(43)45-5-2/h8-11H,4-7,12-21H2,1-3H3,(H,33,42)(H2,32,34,35)
InChIKeyNNCAEGLGUYEEOU-UHFFFAOYSA-N
XLogP1.79
TPSA178.21 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.74
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]piperazine-1-carboxylate (CID 66781395) is ethyl 4-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]piperazine-1-carboxylate is CCCCOc1nc(N)c2[nH]c(=O)n(CCCN(Cc3ccc(CC(=O)OC)cc3)C(=O)CN3CCN(C(=O)OCC)CC3)c2n1.
What is the InChIKey of ethyl 4-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is NNCAEGLGUYEEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N8O7/c1-4-6-18-46-29-34-27(32)26-28(35-29)39(30(42)33-26)13-7-12-38(20-23-10-8-22(9-11-23)19-25(41)44-3)24(40)21-36-14-16-37(17-15-36)31(43)45-5-2/h8-11H,4-7,12-21H2,1-3H3,(H,33,42)(H2,32,34,35).
What are the key properties of ethyl 4-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]piperazine-1-carboxylate?
ethyl 4-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 640.74 g/mol, XLogP of 1.79, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 66781395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).