benzyl 4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]piperazine-1-carboxylate

C34H43N5O6 — CID 171484795

IUPACbenzyl 4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]piperazine-1-carboxylate
SMILESCOc1ccc(C(=O)N2CCC3(CC2)CC(CCN2CCN(C(=O)OCc4ccccc4)CC2)C3)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C34H43N5O6/c1-44-29-8-7-27(21-28(29)39-14-10-30(40)35-32(39)42)31(41)37-15-11-34(12-16-37)22-26(23-34)9-13-36-17-19-38(20-18-36)33(43)45-24-25-5-3-2-4-6-25/h2-8,21,26H,9-20,22-24H2,1H3,(H,35,40,42)
InChIKeyVSXMPZLHASQTHS-UHFFFAOYSA-N
MW617.75 g/mol
LogP4.12
Rot. Bonds8

About benzyl 4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]piperazine-1-carboxylate

benzyl 4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]piperazine-1-carboxylate (PubChem CID 171484795) has the molecular formula C34H43N5O6 and a molecular weight of 617.75 g/mol. Its IUPAC name is benzyl 4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]piperazine-1-carboxylate
PubChem CID171484795
Molecular FormulaC34H43N5O6
Molecular Weight617.75 g/mol
Exact Mass617.32
IUPAC Namebenzyl 4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]piperazine-1-carboxylate
SMILESCOc1ccc(C(=O)N2CCC3(CC2)CC(CCN2CCN(C(=O)OCc4ccccc4)CC2)C3)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C34H43N5O6/c1-44-29-8-7-27(21-28(29)39-14-10-30(40)35-32(39)42)31(41)37-15-11-34(12-16-37)22-26(23-34)9-13-36-17-19-38(20-18-36)33(43)45-24-25-5-3-2-4-6-25/h2-8,21,26H,9-20,22-24H2,1H3,(H,35,40,42)
InChIKeyVSXMPZLHASQTHS-UHFFFAOYSA-N
XLogP4.12
TPSA111.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.75
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]piperazine-1-carboxylate (CID 171484795) is benzyl 4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]piperazine-1-carboxylate is COc1ccc(C(=O)N2CCC3(CC2)CC(CCN2CCN(C(=O)OCc4ccccc4)CC2)C3)cc1N1CCC(=O)NC1=O.
What is the InChIKey of benzyl 4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]piperazine-1-carboxylate?
The InChIKey is VSXMPZLHASQTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O6/c1-44-29-8-7-27(21-28(29)39-14-10-30(40)35-32(39)42)31(41)37-15-11-34(12-16-37)22-26(23-34)9-13-36-17-19-38(20-18-36)33(43)45-24-25-5-3-2-4-6-25/h2-8,21,26H,9-20,22-24H2,1H3,(H,35,40,42).
What are the key properties of benzyl 4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]piperazine-1-carboxylate?
benzyl 4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 617.75 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 171484795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).