3-deuterio-3-[6-[dideuterio-[1-[4-methyl-1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;6-[[1-[1-[(1-methylcyclopropyl)methyl]-4-(trideuteriomethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;3-[6-[[1-[4-methyl-1-[[1-(trideuteriomethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

C94H107N15O8 — CID 167573431

IUPAC3-deuterio-3-[6-[dideuterio-[1-[4-methyl-1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;6-[[1-[1-[(1-methylcyclopropyl)methyl]-4-(trideuteriomethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;3-[6-[[1-[4-methyl-1-[[1-(trideuteriomethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILES[2H]C([2H])([2H])C1(CN2CCC(C)(n3cc(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cn3)CC2)CC1.[2H]C([2H])([2H])C1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=C)NC3=O)cn2)CCN(CC2(C)CC2)CC1.[2H]C([2H])(c1cnn(C2(C)CCN(CC3(C)CC3)CC2)c1)c1ccc2c3c(cccc13)C(=O)N2C1([2H])CCC(=O)NC1=O
InChIInChI=1S/C32H37N5O2.2C31H35N5O3/c1-21-7-9-27(29(38)34-21)37-26-10-8-23(24-5-4-6-25(28(24)26)30(37)39)17-22-18-33-36(19-22)32(3)13-15-35(16-14-32)20-31(2)11-12-31;2*1-30(10-11-30)19-34-14-12-31(2,13-15-34)35-18-20(17-32-35)16-21-6-7-24-27-22(21)4-3-5-23(27)29(39)36(24)25-8-9-26(37)33-28(25)38/h4-6,8,10,18-19,27H,1,7,9,11-17,20H2,2-3H3,(H,34,38);2*3-7,17-18,25H,8-16,19H2,1-2H3,(H,33,37,38)/i3D3;16D2,25D;1D3
InChIKeyGFEDHBSYVCICKR-UYSWFAGJSA-N
MW1584.04 g/mol
LogP13.00
Rot. Bonds20

About 3-deuterio-3-[6-[dideuterio-[1-[4-methyl-1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;6-[[1-[1-[(1-methylcyclopropyl)methyl]-4-(trideuteriomethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;3-[6-[[1-[4-methyl-1-[[1-(trideuteriomethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

3-deuterio-3-[6-[dideuterio-[1-[4-methyl-1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;6-[[1-[1-[(1-methylcyclopropyl)methyl]-4-(trideuteriomethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;3-[6-[[1-[4-methyl-1-[[1-(trideuteriomethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 167573431) has the molecular formula C94H107N15O8 and a molecular weight of 1584.04 g/mol. Its IUPAC name is 3-deuterio-3-[6-[dideuterio-[1-[4-methyl-1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;6-[[1-[1-[(1-methylcyclopropyl)methyl]-4-(trideuteriomethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;3-[6-[[1-[4-methyl-1-[[1-(trideuteriomethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-deuterio-3-[6-[dideuterio-[1-[4-methyl-1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;6-[[1-[1-[(1-methylcyclopropyl)methyl]-4-(trideuteriomethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;3-[6-[[1-[4-methyl-1-[[1-(trideuteriomethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
PubChem CID167573431
Molecular FormulaC94H107N15O8
Molecular Weight1584.04 g/mol
Exact Mass1582.90
IUPAC Name3-deuterio-3-[6-[dideuterio-[1-[4-methyl-1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;6-[[1-[1-[(1-methylcyclopropyl)methyl]-4-(trideuteriomethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;3-[6-[[1-[4-methyl-1-[[1-(trideuteriomethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILES[2H]C([2H])([2H])C1(CN2CCC(C)(n3cc(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cn3)CC2)CC1.[2H]C([2H])([2H])C1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=C)NC3=O)cn2)CCN(CC2(C)CC2)CC1.[2H]C([2H])(c1cnn(C2(C)CCN(CC3(C)CC3)CC2)c1)c1ccc2c3c(cccc13)C(=O)N2C1([2H])CCC(=O)NC1=O
InChIInChI=1S/C32H37N5O2.2C31H35N5O3/c1-21-7-9-27(29(38)34-21)37-26-10-8-23(24-5-4-6-25(28(24)26)30(37)39)17-22-18-33-36(19-22)32(3)13-15-35(16-14-32)20-31(2)11-12-31;2*1-30(10-11-30)19-34-14-12-31(2,13-15-34)35-18-20(17-32-35)16-21-6-7-24-27-22(21)4-3-5-23(27)29(39)36(24)25-8-9-26(37)33-28(25)38/h4-6,8,10,18-19,27H,1,7,9,11-17,20H2,2-3H3,(H,34,38);2*3-7,17-18,25H,8-16,19H2,1-2H3,(H,33,37,38)/i3D3;16D2,25D;1D3
InChIKeyGFEDHBSYVCICKR-UYSWFAGJSA-N
XLogP13.00
TPSA245.55 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001584.04
LogP ≤ 513.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 3-deuterio-3-[6-[dideuterio-[1-[4-methyl-1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;6-[[1-[1-[(1-methylcyclopropyl)methyl]-4-(trideuteriomethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;3-[6-[[1-[4-methyl-1-[[1-(trideuteriomethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-deuterio-3-[6-[dideuterio-[1-[4-methyl-1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;6-[[1-[1-[(1-methylcyclopropyl)methyl]-4-(trideuteriomethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;3-[6-[[1-[4-methyl-1-[[1-(trideuteriomethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-deuterio-3-[6-[dideuterio-[1-[4-methyl-1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;6-[[1-[1-[(1-methylcyclopropyl)methyl]-4-(trideuteriomethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;3-[6-[[1-[4-methyl-1-[[1-(trideuteriomethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 167573431) is 3-deuterio-3-[6-[dideuterio-[1-[4-methyl-1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;6-[[1-[1-[(1-methylcyclopropyl)methyl]-4-(trideuteriomethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;3-[6-[[1-[4-methyl-1-[[1-(trideuteriomethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-deuterio-3-[6-[dideuterio-[1-[4-methyl-1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;6-[[1-[1-[(1-methylcyclopropyl)methyl]-4-(trideuteriomethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;3-[6-[[1-[4-methyl-1-[[1-(trideuteriomethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-deuterio-3-[6-[dideuterio-[1-[4-methyl-1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;6-[[1-[1-[(1-methylcyclopropyl)methyl]-4-(trideuteriomethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;3-[6-[[1-[4-methyl-1-[[1-(trideuteriomethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is [2H]C([2H])([2H])C1(CN2CCC(C)(n3cc(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cn3)CC2)CC1.[2H]C([2H])([2H])C1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=C)NC3=O)cn2)CCN(CC2(C)CC2)CC1.[2H]C([2H])(c1cnn(C2(C)CCN(CC3(C)CC3)CC2)c1)c1ccc2c3c(cccc13)C(=O)N2C1([2H])CCC(=O)NC1=O.
What is the InChIKey of 3-deuterio-3-[6-[dideuterio-[1-[4-methyl-1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;6-[[1-[1-[(1-methylcyclopropyl)methyl]-4-(trideuteriomethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;3-[6-[[1-[4-methyl-1-[[1-(trideuteriomethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The InChIKey is GFEDHBSYVCICKR-UYSWFAGJSA-N. The full InChI is InChI=1S/C32H37N5O2.2C31H35N5O3/c1-21-7-9-27(29(38)34-21)37-26-10-8-23(24-5-4-6-25(28(24)26)30(37)39)17-22-18-33-36(19-22)32(3)13-15-35(16-14-32)20-31(2)11-12-31;2*1-30(10-11-30)19-34-14-12-31(2,13-15-34)35-18-20(17-32-35)16-21-6-7-24-27-22(21)4-3-5-23(27)29(39)36(24)25-8-9-26(37)33-28(25)38/h4-6,8,10,18-19,27H,1,7,9,11-17,20H2,2-3H3,(H,34,38);2*3-7,17-18,25H,8-16,19H2,1-2H3,(H,33,37,38)/i3D3;16D2,25D;1D3.
What are the key properties of 3-deuterio-3-[6-[dideuterio-[1-[4-methyl-1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;6-[[1-[1-[(1-methylcyclopropyl)methyl]-4-(trideuteriomethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;3-[6-[[1-[4-methyl-1-[[1-(trideuteriomethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
3-deuterio-3-[6-[dideuterio-[1-[4-methyl-1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;6-[[1-[1-[(1-methylcyclopropyl)methyl]-4-(trideuteriomethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;3-[6-[[1-[4-methyl-1-[[1-(trideuteriomethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 1584.04 g/mol, XLogP of 13.00, 20 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-3-[6-[dideuterio-[1-[4-methyl-1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;6-[[1-[1-[(1-methylcyclopropyl)methyl]-4-(trideuteriomethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;3-[6-[[1-[4-methyl-1-[[1-(trideuteriomethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 167573431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).