5-[3-[4-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]-1,4-diazepan-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C43H45ClN8O5 — CID 166046144

IUPAC5-[3-[4-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]-1,4-diazepan-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILES[C-]#[N+]c1ccc(N2CCC3(CCN(c4ccc(C(=O)N5CCCN(C6CN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)cc4)CC3)C2)cc1Cl
InChIInChI=1S/C43H45ClN8O5/c1-45-36-10-8-31(24-35(36)44)50-20-15-43(27-50)13-18-48(19-14-43)29-5-3-28(4-6-29)40(55)49-17-2-16-47(21-22-49)32-25-51(26-32)30-7-9-33-34(23-30)42(57)52(41(33)56)37-11-12-38(53)46-39(37)54/h3-10,23-24,32,37H,2,11-22,25-27H2,(H,46,53,54)
InChIKeyQHWLNNWBQGFBMO-UHFFFAOYSA-N
MW789.34 g/mol
LogP4.83
Rot. Bonds6

About 5-[3-[4-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]-1,4-diazepan-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[3-[4-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]-1,4-diazepan-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166046144) has the molecular formula C43H45ClN8O5 and a molecular weight of 789.34 g/mol. Its IUPAC name is 5-[3-[4-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]-1,4-diazepan-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[3-[4-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]-1,4-diazepan-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID166046144
Molecular FormulaC43H45ClN8O5
Molecular Weight789.34 g/mol
Exact Mass788.32
IUPAC Name5-[3-[4-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]-1,4-diazepan-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILES[C-]#[N+]c1ccc(N2CCC3(CCN(c4ccc(C(=O)N5CCCN(C6CN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)cc4)CC3)C2)cc1Cl
InChIInChI=1S/C43H45ClN8O5/c1-45-36-10-8-31(24-35(36)44)50-20-15-43(27-50)13-18-48(19-14-43)29-5-3-28(4-6-29)40(55)49-17-2-16-47(21-22-49)32-25-51(26-32)30-7-9-33-34(23-30)42(57)52(41(33)56)37-11-12-38(53)46-39(37)54/h3-10,23-24,32,37H,2,11-22,25-27H2,(H,46,53,54)
InChIKeyQHWLNNWBQGFBMO-UHFFFAOYSA-N
XLogP4.83
TPSA121.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500789.34
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[3-[4-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]-1,4-diazepan-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Related Compounds

5-[3-[5-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166046311
5-[4-[(3aS,6aR)-5-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166046231
5-[4-[4-[4-[2-(3-chloro-4-isocyanophenyl)-3,3-dimethyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166046021
5-[4-[1-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]azetidin-3-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166046061
5-[4-[4-[4-[8-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-2-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
CID 167564912
5-[3-[4-[4-[(3S)-2-(3-chloro-4-isocyano-2-methylphenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166046200
5-[4-[7-[4-[4-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 169022738
5-[3-[[1-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperidin-4-yl]amino]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171719638
5-[(3R)-3-[[4-[4-[8-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166046175
5-[4-[[4-[3-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166046186
5-[3-[[4-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 166045828
5-[3-[4-[4-[2-(3-chloro-4-isocyanophenyl)-1-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 166046242

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]-1,4-diazepan-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[3-[4-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]-1,4-diazepan-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166046144) is 5-[3-[4-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]-1,4-diazepan-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[3-[4-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]-1,4-diazepan-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[3-[4-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]-1,4-diazepan-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is [C-]#[N+]c1ccc(N2CCC3(CCN(c4ccc(C(=O)N5CCCN(C6CN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)cc4)CC3)C2)cc1Cl.
What is the InChIKey of 5-[3-[4-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]-1,4-diazepan-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is QHWLNNWBQGFBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45ClN8O5/c1-45-36-10-8-31(24-35(36)44)50-20-15-43(27-50)13-18-48(19-14-43)29-5-3-28(4-6-29)40(55)49-17-2-16-47(21-22-49)32-25-51(26-32)30-7-9-33-34(23-30)42(57)52(41(33)56)37-11-12-38(53)46-39(37)54/h3-10,23-24,32,37H,2,11-22,25-27H2,(H,46,53,54).
What are the key properties of 5-[3-[4-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]-1,4-diazepan-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[3-[4-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]-1,4-diazepan-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 789.34 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]-1,4-diazepan-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166046144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).