[4-[[4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]methyl]piperidin-1-yl] carbamate

C22H31ClN6O4 — CID 175537818

IUPAC[4-[[4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]methyl]piperidin-1-yl] carbamate
SMILESNC(=O)ON1CCC(CN2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3Cl)CC2)CC1
InChIInChI=1S/C22H31ClN6O4/c23-17-13-16(25-18-2-4-20(30)26-21(18)31)1-3-19(17)28-11-9-27(10-12-28)14-15-5-7-29(8-6-15)33-22(24)32/h1,3,13,15,18,25H,2,4-12,14H2,(H2,24,32)(H,26,30,31)
InChIKeyYJGQYWKPVBOGCN-UHFFFAOYSA-N
MW478.98 g/mol
LogP1.40
Rot. Bonds6

About [4-[[4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]methyl]piperidin-1-yl] carbamate

[4-[[4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]methyl]piperidin-1-yl] carbamate (PubChem CID 175537818) has the molecular formula C22H31ClN6O4 and a molecular weight of 478.98 g/mol. Its IUPAC name is [4-[[4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]methyl]piperidin-1-yl] carbamate.

Molecular Properties

Compound Name[4-[[4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]methyl]piperidin-1-yl] carbamate
PubChem CID175537818
Molecular FormulaC22H31ClN6O4
Molecular Weight478.98 g/mol
Exact Mass478.21
IUPAC Name[4-[[4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]methyl]piperidin-1-yl] carbamate
SMILESNC(=O)ON1CCC(CN2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3Cl)CC2)CC1
InChIInChI=1S/C22H31ClN6O4/c23-17-13-16(25-18-2-4-20(30)26-21(18)31)1-3-19(17)28-11-9-27(10-12-28)14-15-5-7-29(8-6-15)33-22(24)32/h1,3,13,15,18,25H,2,4-12,14H2,(H2,24,32)(H,26,30,31)
InChIKeyYJGQYWKPVBOGCN-UHFFFAOYSA-N
XLogP1.40
TPSA120.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
CID 171598924
5-[(2,6-dioxopiperidin-3-yl)amino]-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzonitrile
CID 177301092
2-[1-[2-chloro-4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]-4-hydroxypiperidin-4-yl]acetic acid;hydrochloride
CID 156505886
5-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]pentanoic acid
CID 171637309
tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorobenzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177300622
3-[3,5-difluoro-4-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione
CID 177160644
tert-butyl 4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate
CID 162726270
3-(3-chloro-4-ethylanilino)piperidine-2,6-dione;ethane
CID 170749493
3-[[5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-2-pyridinyl]amino]piperidine-2,6-dione
CID 177300792
3-[3-fluoro-4-[4-[(7-pyrimidin-2-yl-7-azaspiro[3.5]nonan-2-yl)methyl]piperazin-1-yl]anilino]piperidine-2,6-dione
CID 170728239
tert-butyl 4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]ethyl]piperidine-1-carboxylate
CID 164720022
N-[3-carbamoyl-1-[3-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 176705860

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]methyl]piperidin-1-yl] carbamate?
The IUPAC name of [4-[[4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]methyl]piperidin-1-yl] carbamate (CID 175537818) is [4-[[4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]methyl]piperidin-1-yl] carbamate.
What is the SMILES notation for [4-[[4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]methyl]piperidin-1-yl] carbamate?
The canonical SMILES for [4-[[4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]methyl]piperidin-1-yl] carbamate is NC(=O)ON1CCC(CN2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3Cl)CC2)CC1.
What is the InChIKey of [4-[[4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]methyl]piperidin-1-yl] carbamate?
The InChIKey is YJGQYWKPVBOGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN6O4/c23-17-13-16(25-18-2-4-20(30)26-21(18)31)1-3-19(17)28-11-9-27(10-12-28)14-15-5-7-29(8-6-15)33-22(24)32/h1,3,13,15,18,25H,2,4-12,14H2,(H2,24,32)(H,26,30,31).
What are the key properties of [4-[[4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]methyl]piperidin-1-yl] carbamate?
[4-[[4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]methyl]piperidin-1-yl] carbamate has a molecular weight of 478.98 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]methyl]piperidin-1-yl] carbamate is sourced from PubChem (CID 175537818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).