6-[[4-[(1-benzylpiperidin-4-yl)-dideuteriomethyl]phenyl]-dideuteriomethyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-dideuteriomethyl]phenyl]-dideuteriomethyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[dideuterio-[4-[dideuterio(morpholin-4-yl)methyl]phenyl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one

C101H98ClFN10O7 — CID 167547238

IUPAC6-[[4-[(1-benzylpiperidin-4-yl)-dideuteriomethyl]phenyl]-dideuteriomethyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-dideuteriomethyl]phenyl]-dideuteriomethyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[dideuterio-[4-[dideuterio(morpholin-4-yl)methyl]phenyl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one
SMILES[2H]C([2H])(c1ccc(C([2H])([2H])C2CCN(Cc3ccccc3)CC2)cc1)c1ccc2c3c(cccc13)C(=O)N2C1CCC(=C)NC1=O.[2H]C([2H])(c1ccc(C([2H])([2H])N2CCN(c3ccc(Cl)cc3F)CC2)cc1)c1ccc2c3c(cccc13)C(=O)N2C1CCC(=C)NC1=O.[2H]C([2H])(c1ccc(C([2H])([2H])N2CCOCC2)cc1)c1ccc2c3c(cccc13)C(=O)N2C1CCC(=C)NC1=O
InChIInChI=1S/C37H37N3O2.C35H32ClFN4O2.C29H29N3O3/c1-25-10-16-34(36(41)38-25)40-33-17-15-30(31-8-5-9-32(35(31)33)37(40)42)23-27-13-11-26(12-14-27)22-28-18-20-39(21-19-28)24-29-6-3-2-4-7-29;1-22-5-12-32(34(42)38-22)41-31-13-10-25(27-3-2-4-28(33(27)31)35(41)43)19-23-6-8-24(9-7-23)21-39-15-17-40(18-16-39)30-14-11-26(36)20-29(30)37;1-19-5-11-26(28(33)30-19)32-25-12-10-22(23-3-2-4-24(27(23)25)29(32)34)17-20-6-8-21(9-7-20)18-31-13-15-35-16-14-31/h2-9,11-15,17,28,34H,1,10,16,18-24H2,(H,38,41);2-4,6-11,13-14,20,32H,1,5,12,15-19,21H2,(H,38,42);2-4,6-10,12,26H,1,5,11,13-18H2,(H,30,33)/i22D2,23D2;19D2,21D2;17D2,18D2
InChIKeyBYFUMJHHAAFLSZ-OVAUWUPHSA-N
MW1630.48 g/mol
LogP16.95
Rot. Bonds18

About 6-[[4-[(1-benzylpiperidin-4-yl)-dideuteriomethyl]phenyl]-dideuteriomethyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-dideuteriomethyl]phenyl]-dideuteriomethyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[dideuterio-[4-[dideuterio(morpholin-4-yl)methyl]phenyl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one

6-[[4-[(1-benzylpiperidin-4-yl)-dideuteriomethyl]phenyl]-dideuteriomethyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-dideuteriomethyl]phenyl]-dideuteriomethyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[dideuterio-[4-[dideuterio(morpholin-4-yl)methyl]phenyl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one (PubChem CID 167547238) has the molecular formula C101H98ClFN10O7 and a molecular weight of 1630.48 g/mol. Its IUPAC name is 6-[[4-[(1-benzylpiperidin-4-yl)-dideuteriomethyl]phenyl]-dideuteriomethyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-dideuteriomethyl]phenyl]-dideuteriomethyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[dideuterio-[4-[dideuterio(morpholin-4-yl)methyl]phenyl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one.

Molecular Properties

Compound Name6-[[4-[(1-benzylpiperidin-4-yl)-dideuteriomethyl]phenyl]-dideuteriomethyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-dideuteriomethyl]phenyl]-dideuteriomethyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[dideuterio-[4-[dideuterio(morpholin-4-yl)methyl]phenyl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one
PubChem CID167547238
Molecular FormulaC101H98ClFN10O7
Molecular Weight1630.48 g/mol
Exact Mass1628.80
IUPAC Name6-[[4-[(1-benzylpiperidin-4-yl)-dideuteriomethyl]phenyl]-dideuteriomethyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-dideuteriomethyl]phenyl]-dideuteriomethyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[dideuterio-[4-[dideuterio(morpholin-4-yl)methyl]phenyl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one
SMILES[2H]C([2H])(c1ccc(C([2H])([2H])C2CCN(Cc3ccccc3)CC2)cc1)c1ccc2c3c(cccc13)C(=O)N2C1CCC(=C)NC1=O.[2H]C([2H])(c1ccc(C([2H])([2H])N2CCN(c3ccc(Cl)cc3F)CC2)cc1)c1ccc2c3c(cccc13)C(=O)N2C1CCC(=C)NC1=O.[2H]C([2H])(c1ccc(C([2H])([2H])N2CCOCC2)cc1)c1ccc2c3c(cccc13)C(=O)N2C1CCC(=C)NC1=O
InChIInChI=1S/C37H37N3O2.C35H32ClFN4O2.C29H29N3O3/c1-25-10-16-34(36(41)38-25)40-33-17-15-30(31-8-5-9-32(35(31)33)37(40)42)23-27-13-11-26(12-14-27)22-28-18-20-39(21-19-28)24-29-6-3-2-4-7-29;1-22-5-12-32(34(42)38-22)41-31-13-10-25(27-3-2-4-28(33(27)31)35(41)43)19-23-6-8-24(9-7-23)21-39-15-17-40(18-16-39)30-14-11-26(36)20-29(30)37;1-19-5-11-26(28(33)30-19)32-25-12-10-22(23-3-2-4-24(27(23)25)29(32)34)17-20-6-8-21(9-7-20)18-31-13-15-35-16-14-31/h2-9,11-15,17,28,34H,1,10,16,18-24H2,(H,38,41);2-4,6-11,13-14,20,32H,1,5,12,15-19,21H2,(H,38,42);2-4,6-10,12,26H,1,5,11,13-18H2,(H,30,33)/i22D2,23D2;19D2,21D2;17D2,18D2
InChIKeyBYFUMJHHAAFLSZ-OVAUWUPHSA-N
XLogP16.95
TPSA170.42 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001630.48
LogP ≤ 516.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 6-[[4-[(1-benzylpiperidin-4-yl)-dideuteriomethyl]phenyl]-dideuteriomethyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-dideuteriomethyl]phenyl]-dideuteriomethyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[dideuterio-[4-[dideuterio(morpholin-4-yl)methyl]phenyl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one with MolForge

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Related Compounds

6-[[4-[(1-benzylpiperidin-4-yl)-dideuteriomethyl]phenyl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-dideuteriomethyl]phenyl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[4-[dideuterio(morpholin-4-yl)methyl]phenyl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one
CID 167547234
(3R)-3-[6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155207568
1-(3-deuterio-6-methylidene-2-oxopiperidin-3-yl)-6-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methyl]benzo[cd]indol-2-one
CID 167571155
(3R)-3-deuterio-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 164836481
(3S)-3-[6-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155207648
(3S)-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-sulfanylidenebenzo[cd]indol-1-yl]-6-sulfanylidenepiperidin-2-one
CID 177335272
4-[4-[[1-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-3-yl]methyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 155194954
4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperidin-1-yl]-3-fluorobenzonitrile
CID 155194591
5-(aminomethyl)-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one
CID 174167904
3-[6-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155207649
5-chloro-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one
CID 174167936
4-[4-[1-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]cyclopropyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 155194379

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(1-benzylpiperidin-4-yl)-dideuteriomethyl]phenyl]-dideuteriomethyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-dideuteriomethyl]phenyl]-dideuteriomethyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[dideuterio-[4-[dideuterio(morpholin-4-yl)methyl]phenyl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one?
The IUPAC name of 6-[[4-[(1-benzylpiperidin-4-yl)-dideuteriomethyl]phenyl]-dideuteriomethyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-dideuteriomethyl]phenyl]-dideuteriomethyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[dideuterio-[4-[dideuterio(morpholin-4-yl)methyl]phenyl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one (CID 167547238) is 6-[[4-[(1-benzylpiperidin-4-yl)-dideuteriomethyl]phenyl]-dideuteriomethyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-dideuteriomethyl]phenyl]-dideuteriomethyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[dideuterio-[4-[dideuterio(morpholin-4-yl)methyl]phenyl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one.
What is the SMILES notation for 6-[[4-[(1-benzylpiperidin-4-yl)-dideuteriomethyl]phenyl]-dideuteriomethyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-dideuteriomethyl]phenyl]-dideuteriomethyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[dideuterio-[4-[dideuterio(morpholin-4-yl)methyl]phenyl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one?
The canonical SMILES for 6-[[4-[(1-benzylpiperidin-4-yl)-dideuteriomethyl]phenyl]-dideuteriomethyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-dideuteriomethyl]phenyl]-dideuteriomethyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[dideuterio-[4-[dideuterio(morpholin-4-yl)methyl]phenyl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one is [2H]C([2H])(c1ccc(C([2H])([2H])C2CCN(Cc3ccccc3)CC2)cc1)c1ccc2c3c(cccc13)C(=O)N2C1CCC(=C)NC1=O.[2H]C([2H])(c1ccc(C([2H])([2H])N2CCN(c3ccc(Cl)cc3F)CC2)cc1)c1ccc2c3c(cccc13)C(=O)N2C1CCC(=C)NC1=O.[2H]C([2H])(c1ccc(C([2H])([2H])N2CCOCC2)cc1)c1ccc2c3c(cccc13)C(=O)N2C1CCC(=C)NC1=O.
What is the InChIKey of 6-[[4-[(1-benzylpiperidin-4-yl)-dideuteriomethyl]phenyl]-dideuteriomethyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-dideuteriomethyl]phenyl]-dideuteriomethyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[dideuterio-[4-[dideuterio(morpholin-4-yl)methyl]phenyl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one?
The InChIKey is BYFUMJHHAAFLSZ-OVAUWUPHSA-N. The full InChI is InChI=1S/C37H37N3O2.C35H32ClFN4O2.C29H29N3O3/c1-25-10-16-34(36(41)38-25)40-33-17-15-30(31-8-5-9-32(35(31)33)37(40)42)23-27-13-11-26(12-14-27)22-28-18-20-39(21-19-28)24-29-6-3-2-4-7-29;1-22-5-12-32(34(42)38-22)41-31-13-10-25(27-3-2-4-28(33(27)31)35(41)43)19-23-6-8-24(9-7-23)21-39-15-17-40(18-16-39)30-14-11-26(36)20-29(30)37;1-19-5-11-26(28(33)30-19)32-25-12-10-22(23-3-2-4-24(27(23)25)29(32)34)17-20-6-8-21(9-7-20)18-31-13-15-35-16-14-31/h2-9,11-15,17,28,34H,1,10,16,18-24H2,(H,38,41);2-4,6-11,13-14,20,32H,1,5,12,15-19,21H2,(H,38,42);2-4,6-10,12,26H,1,5,11,13-18H2,(H,30,33)/i22D2,23D2;19D2,21D2;17D2,18D2.
What are the key properties of 6-[[4-[(1-benzylpiperidin-4-yl)-dideuteriomethyl]phenyl]-dideuteriomethyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-dideuteriomethyl]phenyl]-dideuteriomethyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[dideuterio-[4-[dideuterio(morpholin-4-yl)methyl]phenyl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one?
6-[[4-[(1-benzylpiperidin-4-yl)-dideuteriomethyl]phenyl]-dideuteriomethyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-dideuteriomethyl]phenyl]-dideuteriomethyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[dideuterio-[4-[dideuterio(morpholin-4-yl)methyl]phenyl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one has a molecular weight of 1630.48 g/mol, XLogP of 16.95, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(1-benzylpiperidin-4-yl)-dideuteriomethyl]phenyl]-dideuteriomethyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-dideuteriomethyl]phenyl]-dideuteriomethyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[dideuterio-[4-[dideuterio(morpholin-4-yl)methyl]phenyl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one is sourced from PubChem (CID 167547238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).