3-[6-[[1-[1-(4-iodotetracyclo[4.2.0.02,5.03,8]octane-3-carbonyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]amino]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

C34H33IN6O4 — CID 167187490

IUPAC3-[6-[[1-[1-(4-iodotetracyclo[4.2.0.02,5.03,8]octane-3-carbonyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]amino]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILESCC1(n2cc(Nc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CCN(C(=O)C23C(I)C4C5CC2C5C43)CC1
InChIInChI=1S/C34H33IN6O4/c1-33(9-11-39(12-10-33)32(45)34-20-13-19-26(20)28(34)27(19)29(34)35)40-15-16(14-36-40)37-21-5-6-22-25-17(21)3-2-4-18(25)31(44)41(22)23-7-8-24(42)38-30(23)43/h2-6,14-15,19-20,23,26-29,37H,7-13H2,1H3,(H,38,42,43)
InChIKeyGRCIRSFERZZSQM-UHFFFAOYSA-N
MW716.58 g/mol
LogP4.20
Rot. Bonds5

About 3-[6-[[1-[1-(4-iodotetracyclo[4.2.0.02,5.03,8]octane-3-carbonyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]amino]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

3-[6-[[1-[1-(4-iodotetracyclo[4.2.0.02,5.03,8]octane-3-carbonyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]amino]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 167187490) has the molecular formula C34H33IN6O4 and a molecular weight of 716.58 g/mol. Its IUPAC name is 3-[6-[[1-[1-(4-iodotetracyclo[4.2.0.02,5.03,8]octane-3-carbonyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]amino]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[1-[1-(4-iodotetracyclo[4.2.0.02,5.03,8]octane-3-carbonyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]amino]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
PubChem CID167187490
Molecular FormulaC34H33IN6O4
Molecular Weight716.58 g/mol
Exact Mass716.16
IUPAC Name3-[6-[[1-[1-(4-iodotetracyclo[4.2.0.02,5.03,8]octane-3-carbonyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]amino]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILESCC1(n2cc(Nc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CCN(C(=O)C23C(I)C4C5CC2C5C43)CC1
InChIInChI=1S/C34H33IN6O4/c1-33(9-11-39(12-10-33)32(45)34-20-13-19-26(20)28(34)27(19)29(34)35)40-15-16(14-36-40)37-21-5-6-22-25-17(21)3-2-4-18(25)31(44)41(22)23-7-8-24(42)38-30(23)43/h2-6,14-15,19-20,23,26-29,37H,7-13H2,1H3,(H,38,42,43)
InChIKeyGRCIRSFERZZSQM-UHFFFAOYSA-N
XLogP4.20
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.58
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[6-[[1-[1-(4-iodotetracyclo[4.2.0.02,5.03,8]octane-3-carbonyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]amino]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione with MolForge

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Related Compounds

4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylic acid
CID 155194992
3-[6-[[1-[4-methyl-1-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155208160
N-tert-butyl-4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]-N-methylpiperidine-1-carboxamide
CID 155208067
3-[6-[[1-[4-methyl-1-(4-methyl-1-pyridin-2-ylpiperidine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155194943
3-[2-oxo-6-(pyridin-2-ylamino)benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155710559
bis(3-bromopiperidine-2,6-dione);tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-1H-benzo[cd]indol-2-one;3-[6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;molecular hydrogen
CID 167673541
3-[6-[difluoro-[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155208073
tert-butyl N-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]carbamate
CID 155194938
3-[6-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]sulfonyl-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155194942
3-[6-[1-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]ethyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155194646
1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonitrile
CID 155194697
tert-butyl 4-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]cyclopropyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 155194583

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-[1-(4-iodotetracyclo[4.2.0.02,5.03,8]octane-3-carbonyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]amino]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[1-[1-(4-iodotetracyclo[4.2.0.02,5.03,8]octane-3-carbonyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]amino]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 167187490) is 3-[6-[[1-[1-(4-iodotetracyclo[4.2.0.02,5.03,8]octane-3-carbonyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]amino]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[1-[1-(4-iodotetracyclo[4.2.0.02,5.03,8]octane-3-carbonyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]amino]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[1-[1-(4-iodotetracyclo[4.2.0.02,5.03,8]octane-3-carbonyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]amino]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is CC1(n2cc(Nc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CCN(C(=O)C23C(I)C4C5CC2C5C43)CC1.
What is the InChIKey of 3-[6-[[1-[1-(4-iodotetracyclo[4.2.0.02,5.03,8]octane-3-carbonyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]amino]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The InChIKey is GRCIRSFERZZSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33IN6O4/c1-33(9-11-39(12-10-33)32(45)34-20-13-19-26(20)28(34)27(19)29(34)35)40-15-16(14-36-40)37-21-5-6-22-25-17(21)3-2-4-18(25)31(44)41(22)23-7-8-24(42)38-30(23)43/h2-6,14-15,19-20,23,26-29,37H,7-13H2,1H3,(H,38,42,43).
What are the key properties of 3-[6-[[1-[1-(4-iodotetracyclo[4.2.0.02,5.03,8]octane-3-carbonyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]amino]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
3-[6-[[1-[1-(4-iodotetracyclo[4.2.0.02,5.03,8]octane-3-carbonyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]amino]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 716.58 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[1-[1-(4-iodotetracyclo[4.2.0.02,5.03,8]octane-3-carbonyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]amino]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 167187490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).