3-bromopiperidine-2,6-dione;1-methylcyclobutane-1-carbaldehyde;6-[[1-[4-methyl-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[1-[4-methyl-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;hydrochloride

C91H108BrClN14O8 — CID 167573609

IUPAC3-bromopiperidine-2,6-dione;1-methylcyclobutane-1-carbaldehyde;6-[[1-[4-methyl-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[1-[4-methyl-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;hydrochloride
SMILESCC1(C=O)CCC1.CC1(CN2CCC(C)(n3cc(Cc4ccc5c6c(cccc46)C(=O)N5)cn3)CC2)CCC1.CC1(CN2CCC(C)(n3cc(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cn3)CC2)CCC1.CC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CCNCC1.Cl.O=C1CCC(Br)C(=O)N1
InChIInChI=1S/C32H37N5O3.C27H32N4O.C21H22N4O.C6H10O.C5H6BrNO2.ClH/c1-31(11-4-12-31)20-35-15-13-32(2,14-16-35)36-19-21(18-33-36)17-22-7-8-25-28-23(22)5-3-6-24(28)30(40)37(25)26-9-10-27(38)34-29(26)39;1-26(9-4-10-26)18-30-13-11-27(2,12-14-30)31-17-19(16-28-31)15-20-7-8-23-24-21(20)5-3-6-22(24)25(32)29-23;1-21(7-9-22-10-8-21)25-13-14(12-23-25)11-15-5-6-18-19-16(15)3-2-4-17(19)20(26)24-18;1-6(5-7)3-2-4-6;6-3-1-2-4(8)7-5(3)9;/h3,5-8,18-19,26H,4,9-17,20H2,1-2H3,(H,34,38,39);3,5-8,16-17H,4,9-15,18H2,1-2H3,(H,29,32);2-6,12-13,22H,7-11H2,1H3,(H,24,26);5H,2-4H2,1H3;3H,1-2H2,(H,7,8,9);1H
InChIKeyAFOPTSOQUZUNQW-UHFFFAOYSA-N
MW1641.31 g/mol
LogP14.86
Rot. Bonds15

About 3-bromopiperidine-2,6-dione;1-methylcyclobutane-1-carbaldehyde;6-[[1-[4-methyl-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[1-[4-methyl-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;hydrochloride

3-bromopiperidine-2,6-dione;1-methylcyclobutane-1-carbaldehyde;6-[[1-[4-methyl-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[1-[4-methyl-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;hydrochloride (PubChem CID 167573609) has the molecular formula C91H108BrClN14O8 and a molecular weight of 1641.31 g/mol. Its IUPAC name is 3-bromopiperidine-2,6-dione;1-methylcyclobutane-1-carbaldehyde;6-[[1-[4-methyl-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[1-[4-methyl-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;hydrochloride.

Molecular Properties

Compound Name3-bromopiperidine-2,6-dione;1-methylcyclobutane-1-carbaldehyde;6-[[1-[4-methyl-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[1-[4-methyl-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;hydrochloride
PubChem CID167573609
Molecular FormulaC91H108BrClN14O8
Molecular Weight1641.31 g/mol
Exact Mass1638.73
IUPAC Name3-bromopiperidine-2,6-dione;1-methylcyclobutane-1-carbaldehyde;6-[[1-[4-methyl-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[1-[4-methyl-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;hydrochloride
SMILESCC1(C=O)CCC1.CC1(CN2CCC(C)(n3cc(Cc4ccc5c6c(cccc46)C(=O)N5)cn3)CC2)CCC1.CC1(CN2CCC(C)(n3cc(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cn3)CC2)CCC1.CC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CCNCC1.Cl.O=C1CCC(Br)C(=O)N1
InChIInChI=1S/C32H37N5O3.C27H32N4O.C21H22N4O.C6H10O.C5H6BrNO2.ClH/c1-31(11-4-12-31)20-35-15-13-32(2,14-16-35)36-19-21(18-33-36)17-22-7-8-25-28-23(22)5-3-6-24(28)30(40)37(25)26-9-10-27(38)34-29(26)39;1-26(9-4-10-26)18-30-13-11-27(2,12-14-30)31-17-19(16-28-31)15-20-7-8-23-24-21(20)5-3-6-22(24)25(32)29-23;1-21(7-9-22-10-8-21)25-13-14(12-23-25)11-15-5-6-18-19-16(15)3-2-4-17(19)20(26)24-18;1-6(5-7)3-2-4-6;6-3-1-2-4(8)7-5(3)9;/h3,5-8,18-19,26H,4,9-17,20H2,1-2H3,(H,34,38,39);3,5-8,16-17H,4,9-15,18H2,1-2H3,(H,29,32);2-6,12-13,22H,7-11H2,1H3,(H,24,26);5H,2-4H2,1H3;3H,1-2H2,(H,7,8,9);1H
InChIKeyAFOPTSOQUZUNQW-UHFFFAOYSA-N
XLogP14.86
TPSA259.89 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001641.31
LogP ≤ 514.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromopiperidine-2,6-dione;1-methylcyclobutane-1-carbaldehyde;6-[[1-[4-methyl-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[1-[4-methyl-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;hydrochloride?
The IUPAC name of 3-bromopiperidine-2,6-dione;1-methylcyclobutane-1-carbaldehyde;6-[[1-[4-methyl-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[1-[4-methyl-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;hydrochloride (CID 167573609) is 3-bromopiperidine-2,6-dione;1-methylcyclobutane-1-carbaldehyde;6-[[1-[4-methyl-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[1-[4-methyl-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;hydrochloride.
What is the SMILES notation for 3-bromopiperidine-2,6-dione;1-methylcyclobutane-1-carbaldehyde;6-[[1-[4-methyl-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[1-[4-methyl-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;hydrochloride?
The canonical SMILES for 3-bromopiperidine-2,6-dione;1-methylcyclobutane-1-carbaldehyde;6-[[1-[4-methyl-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[1-[4-methyl-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;hydrochloride is CC1(C=O)CCC1.CC1(CN2CCC(C)(n3cc(Cc4ccc5c6c(cccc46)C(=O)N5)cn3)CC2)CCC1.CC1(CN2CCC(C)(n3cc(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cn3)CC2)CCC1.CC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CCNCC1.Cl.O=C1CCC(Br)C(=O)N1.
What is the InChIKey of 3-bromopiperidine-2,6-dione;1-methylcyclobutane-1-carbaldehyde;6-[[1-[4-methyl-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[1-[4-methyl-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;hydrochloride?
The InChIKey is AFOPTSOQUZUNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O3.C27H32N4O.C21H22N4O.C6H10O.C5H6BrNO2.ClH/c1-31(11-4-12-31)20-35-15-13-32(2,14-16-35)36-19-21(18-33-36)17-22-7-8-25-28-23(22)5-3-6-24(28)30(40)37(25)26-9-10-27(38)34-29(26)39;1-26(9-4-10-26)18-30-13-11-27(2,12-14-30)31-17-19(16-28-31)15-20-7-8-23-24-21(20)5-3-6-22(24)25(32)29-23;1-21(7-9-22-10-8-21)25-13-14(12-23-25)11-15-5-6-18-19-16(15)3-2-4-17(19)20(26)24-18;1-6(5-7)3-2-4-6;6-3-1-2-4(8)7-5(3)9;/h3,5-8,18-19,26H,4,9-17,20H2,1-2H3,(H,34,38,39);3,5-8,16-17H,4,9-15,18H2,1-2H3,(H,29,32);2-6,12-13,22H,7-11H2,1H3,(H,24,26);5H,2-4H2,1H3;3H,1-2H2,(H,7,8,9);1H.
What are the key properties of 3-bromopiperidine-2,6-dione;1-methylcyclobutane-1-carbaldehyde;6-[[1-[4-methyl-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[1-[4-methyl-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;hydrochloride?
3-bromopiperidine-2,6-dione;1-methylcyclobutane-1-carbaldehyde;6-[[1-[4-methyl-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[1-[4-methyl-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;hydrochloride has a molecular weight of 1641.31 g/mol, XLogP of 14.86, 15 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopiperidine-2,6-dione;1-methylcyclobutane-1-carbaldehyde;6-[[1-[4-methyl-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[1-[4-methyl-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;hydrochloride is sourced from PubChem (CID 167573609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).