benzyl 4-[[3-[4-(2,6-dioxopiperidin-3-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate

C35H44N4O5 — CID 171521518

IUPACbenzyl 4-[[3-[4-(2,6-dioxopiperidin-3-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate
SMILESO=C1CCC(c2ccc(C(=O)N3CCC4(CCC(CN5CCN(C(=O)OCc6ccccc6)CC5)CC4)CC3)cc2)C(=O)N1
InChIInChI=1S/C35H44N4O5/c40-31-11-10-30(32(41)36-31)28-6-8-29(9-7-28)33(42)38-18-16-35(17-19-38)14-12-26(13-15-35)24-37-20-22-39(23-21-37)34(43)44-25-27-4-2-1-3-5-27/h1-9,26,30H,10-25H2,(H,36,40,41)
InChIKeyYVBYVQXQUPBQJA-UHFFFAOYSA-N
MW600.76 g/mol
LogP4.57
Rot. Bonds6

About benzyl 4-[[3-[4-(2,6-dioxopiperidin-3-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate

benzyl 4-[[3-[4-(2,6-dioxopiperidin-3-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate (PubChem CID 171521518) has the molecular formula C35H44N4O5 and a molecular weight of 600.76 g/mol. Its IUPAC name is benzyl 4-[[3-[4-(2,6-dioxopiperidin-3-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[3-[4-(2,6-dioxopiperidin-3-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate
PubChem CID171521518
Molecular FormulaC35H44N4O5
Molecular Weight600.76 g/mol
Exact Mass600.33
IUPAC Namebenzyl 4-[[3-[4-(2,6-dioxopiperidin-3-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate
SMILESO=C1CCC(c2ccc(C(=O)N3CCC4(CCC(CN5CCN(C(=O)OCc6ccccc6)CC5)CC4)CC3)cc2)C(=O)N1
InChIInChI=1S/C35H44N4O5/c40-31-11-10-30(32(41)36-31)28-6-8-29(9-7-28)33(42)38-18-16-35(17-19-38)14-12-26(13-15-35)24-37-20-22-39(23-21-37)34(43)44-25-27-4-2-1-3-5-27/h1-9,26,30H,10-25H2,(H,36,40,41)
InChIKeyYVBYVQXQUPBQJA-UHFFFAOYSA-N
XLogP4.57
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.76
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]piperidine-2,6-dione
CID 166066223
benzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate
CID 171485104
3-[4-[9-(piperidin-4-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]piperidine-2,6-dione
CID 172823692
benzyl 4-(7-azaspiro[3.5]nonan-2-ylmethyl)piperazine-1-carboxylate
CID 165136917
9-[[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylic acid
CID 174208682
tert-butyl 4-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 163378117
benzyl N-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)anilino]cyclohexyl]methyl]piperidin-1-yl]carbamate
CID 178015590
tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 166095550
benzyl 2-(pyrrolidin-3-ylmethyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate;hydrochloride
CID 166150825
benzyl 8-(bromomethyl)-2-azaspiro[4.4]nonane-2-carboxylate
CID 71650616
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833
2-(2,6-dioxopiperidin-3-yl)-6-[[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
CID 171719887

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[3-[4-(2,6-dioxopiperidin-3-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[[3-[4-(2,6-dioxopiperidin-3-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate (CID 171521518) is benzyl 4-[[3-[4-(2,6-dioxopiperidin-3-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[3-[4-(2,6-dioxopiperidin-3-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[[3-[4-(2,6-dioxopiperidin-3-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate is O=C1CCC(c2ccc(C(=O)N3CCC4(CCC(CN5CCN(C(=O)OCc6ccccc6)CC5)CC4)CC3)cc2)C(=O)N1.
What is the InChIKey of benzyl 4-[[3-[4-(2,6-dioxopiperidin-3-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate?
The InChIKey is YVBYVQXQUPBQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O5/c40-31-11-10-30(32(41)36-31)28-6-8-29(9-7-28)33(42)38-18-16-35(17-19-38)14-12-26(13-15-35)24-37-20-22-39(23-21-37)34(43)44-25-27-4-2-1-3-5-27/h1-9,26,30H,10-25H2,(H,36,40,41).
What are the key properties of benzyl 4-[[3-[4-(2,6-dioxopiperidin-3-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate?
benzyl 4-[[3-[4-(2,6-dioxopiperidin-3-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate has a molecular weight of 600.76 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[3-[4-(2,6-dioxopiperidin-3-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 171521518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).