methyl 2-benzamido-4-oxo-4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]butanoate

C31H34N4O5 — CID 3765275

IUPACmethyl 2-benzamido-4-oxo-4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]butanoate
SMILESCOC(=O)C(CC(=O)N1CCC2(CCN(C(=O)c3ccccc3-n3cccc3)CC2)C1)NC(=O)c1ccccc1
InChIInChI=1S/C31H34N4O5/c1-40-30(39)25(32-28(37)23-9-3-2-4-10-23)21-27(36)35-20-15-31(22-35)13-18-34(19-14-31)29(38)24-11-5-6-12-26(24)33-16-7-8-17-33/h2-12,16-17,25H,13-15,18-22H2,1H3,(H,32,37)
InChIKeySPDKDUJHFHEIGT-UHFFFAOYSA-N
MW542.64 g/mol
LogP3.29
Rot. Bonds7

About methyl 2-benzamido-4-oxo-4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]butanoate

methyl 2-benzamido-4-oxo-4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]butanoate (PubChem CID 3765275) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is methyl 2-benzamido-4-oxo-4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-benzamido-4-oxo-4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]butanoate
PubChem CID3765275
Molecular FormulaC31H34N4O5
Molecular Weight542.64 g/mol
Exact Mass542.25
IUPAC Namemethyl 2-benzamido-4-oxo-4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]butanoate
SMILESCOC(=O)C(CC(=O)N1CCC2(CCN(C(=O)c3ccccc3-n3cccc3)CC2)C1)NC(=O)c1ccccc1
InChIInChI=1S/C31H34N4O5/c1-40-30(39)25(32-28(37)23-9-3-2-4-10-23)21-27(36)35-20-15-31(22-35)13-18-34(19-14-31)29(38)24-11-5-6-12-26(24)33-16-7-8-17-33/h2-12,16-17,25H,13-15,18-22H2,1H3,(H,32,37)
InChIKeySPDKDUJHFHEIGT-UHFFFAOYSA-N
XLogP3.29
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzamido-4-oxo-4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]butanoate?
The IUPAC name of methyl 2-benzamido-4-oxo-4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]butanoate (CID 3765275) is methyl 2-benzamido-4-oxo-4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]butanoate.
What is the SMILES notation for methyl 2-benzamido-4-oxo-4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]butanoate?
The canonical SMILES for methyl 2-benzamido-4-oxo-4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]butanoate is COC(=O)C(CC(=O)N1CCC2(CCN(C(=O)c3ccccc3-n3cccc3)CC2)C1)NC(=O)c1ccccc1.
What is the InChIKey of methyl 2-benzamido-4-oxo-4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]butanoate?
The InChIKey is SPDKDUJHFHEIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-40-30(39)25(32-28(37)23-9-3-2-4-10-23)21-27(36)35-20-15-31(22-35)13-18-34(19-14-31)29(38)24-11-5-6-12-26(24)33-16-7-8-17-33/h2-12,16-17,25H,13-15,18-22H2,1H3,(H,32,37).
What are the key properties of methyl 2-benzamido-4-oxo-4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]butanoate?
methyl 2-benzamido-4-oxo-4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]butanoate has a molecular weight of 542.64 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzamido-4-oxo-4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]butanoate is sourced from PubChem (CID 3765275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).