[2-[4-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]-1-[(1-methylimidazol-4-yl)methyl]indol-3-yl]methyl]piperazin-1-yl]-3,3-dimethylbutyl] carbamate

C43H51N9O4 — CID 175555665

IUPAC[2-[4-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]-1-[(1-methylimidazol-4-yl)methyl]indol-3-yl]methyl]piperazin-1-yl]-3,3-dimethylbutyl] carbamate
SMILESCn1cnc(Cn2cc(CN3CCN(C(COC(N)=O)C(C)(C)C)CC3)c3ccc(CNCc4[nH]c5ccccc5c4C4NC(=O)c5ccc(O)cc54)cc32)c1
InChIInChI=1S/C43H51N9O4/c1-43(2,3)38(25-56-42(44)55)51-15-13-50(14-16-51)21-28-22-52(24-29-23-49(4)26-46-29)37-17-27(9-11-31(28)37)19-45-20-36-39(33-7-5-6-8-35(33)47-36)40-34-18-30(53)10-12-32(34)41(54)48-40/h5-12,17-18,22-23,26,38,40,45,47,53H,13-16,19-21,24-25H2,1-4H3,(H2,44,55)(H,48,54)
InChIKeyAPVHRARYTPLNSI-UHFFFAOYSA-N
MW757.94 g/mol
LogP5.36
Rot. Bonds12

About [2-[4-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]-1-[(1-methylimidazol-4-yl)methyl]indol-3-yl]methyl]piperazin-1-yl]-3,3-dimethylbutyl] carbamate

[2-[4-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]-1-[(1-methylimidazol-4-yl)methyl]indol-3-yl]methyl]piperazin-1-yl]-3,3-dimethylbutyl] carbamate (PubChem CID 175555665) has the molecular formula C43H51N9O4 and a molecular weight of 757.94 g/mol. Its IUPAC name is [2-[4-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]-1-[(1-methylimidazol-4-yl)methyl]indol-3-yl]methyl]piperazin-1-yl]-3,3-dimethylbutyl] carbamate.

Molecular Properties

Compound Name[2-[4-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]-1-[(1-methylimidazol-4-yl)methyl]indol-3-yl]methyl]piperazin-1-yl]-3,3-dimethylbutyl] carbamate
PubChem CID175555665
Molecular FormulaC43H51N9O4
Molecular Weight757.94 g/mol
Exact Mass757.41
IUPAC Name[2-[4-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]-1-[(1-methylimidazol-4-yl)methyl]indol-3-yl]methyl]piperazin-1-yl]-3,3-dimethylbutyl] carbamate
SMILESCn1cnc(Cn2cc(CN3CCN(C(COC(N)=O)C(C)(C)C)CC3)c3ccc(CNCc4[nH]c5ccccc5c4C4NC(=O)c5ccc(O)cc54)cc32)c1
InChIInChI=1S/C43H51N9O4/c1-43(2,3)38(25-56-42(44)55)51-15-13-50(14-16-51)21-28-22-52(24-29-23-49(4)26-46-29)37-17-27(9-11-31(28)37)19-45-20-36-39(33-7-5-6-8-35(33)47-36)40-34-18-30(53)10-12-32(34)41(54)48-40/h5-12,17-18,22-23,26,38,40,45,47,53H,13-16,19-21,24-25H2,1-4H3,(H2,44,55)(H,48,54)
InChIKeyAPVHRARYTPLNSI-UHFFFAOYSA-N
XLogP5.36
TPSA158.70 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.94
LogP ≤ 55.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze [2-[4-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]-1-[(1-methylimidazol-4-yl)methyl]indol-3-yl]methyl]piperazin-1-yl]-3,3-dimethylbutyl] carbamate with MolForge

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Related Compounds

3-[2-[[[3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 162742320
3-[4-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]triazol-1-yl]propyl carbamate
CID 175555581
3-[2-[[6-(7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-ylmethylamino)hexylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 154691304
3-[2-[(3,4-dihydropyridin-2-ylmethylamino)methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 170136614
3-[2-[[[3-[(Z)-3-(dimethylamino)-2-(methylideneamino)prop-2-enyl]-1H-indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 170136934
5-hydroxy-3-[2-[(1,2,3,4-tetrahydrocyclopenta[b]indol-2-ylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one
CID 164762386
5-hydroxy-3-[2-[[[4-[[[3-(6-hydroxy-3-oxo-1H-2-benzofuran-1-yl)-1H-indol-2-yl]methylamino]methyl]cyclohexyl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one
CID 154691205
tert-butyl 3-[6-[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]hexylamino]propanoate;3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde
CID 165069753
5-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5,6-dihydro-3H-pyrrolo[3,4-f]benzimidazol-7-one
CID 154691269
4-hydroxy-2-[methoxy-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]methyl]benzaldehyde
CID 170136898
(3S)-5-hydroxy-6-methyl-3-[2-(pyrrolidin-1-ylmethyl)-1H-indol-3-yl]-2,3-dihydroisoindol-1-one
CID 154691200
(3R)-3-[2-(cyclohept-3-en-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 170135823

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]-1-[(1-methylimidazol-4-yl)methyl]indol-3-yl]methyl]piperazin-1-yl]-3,3-dimethylbutyl] carbamate?
The IUPAC name of [2-[4-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]-1-[(1-methylimidazol-4-yl)methyl]indol-3-yl]methyl]piperazin-1-yl]-3,3-dimethylbutyl] carbamate (CID 175555665) is [2-[4-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]-1-[(1-methylimidazol-4-yl)methyl]indol-3-yl]methyl]piperazin-1-yl]-3,3-dimethylbutyl] carbamate.
What is the SMILES notation for [2-[4-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]-1-[(1-methylimidazol-4-yl)methyl]indol-3-yl]methyl]piperazin-1-yl]-3,3-dimethylbutyl] carbamate?
The canonical SMILES for [2-[4-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]-1-[(1-methylimidazol-4-yl)methyl]indol-3-yl]methyl]piperazin-1-yl]-3,3-dimethylbutyl] carbamate is Cn1cnc(Cn2cc(CN3CCN(C(COC(N)=O)C(C)(C)C)CC3)c3ccc(CNCc4[nH]c5ccccc5c4C4NC(=O)c5ccc(O)cc54)cc32)c1.
What is the InChIKey of [2-[4-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]-1-[(1-methylimidazol-4-yl)methyl]indol-3-yl]methyl]piperazin-1-yl]-3,3-dimethylbutyl] carbamate?
The InChIKey is APVHRARYTPLNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51N9O4/c1-43(2,3)38(25-56-42(44)55)51-15-13-50(14-16-51)21-28-22-52(24-29-23-49(4)26-46-29)37-17-27(9-11-31(28)37)19-45-20-36-39(33-7-5-6-8-35(33)47-36)40-34-18-30(53)10-12-32(34)41(54)48-40/h5-12,17-18,22-23,26,38,40,45,47,53H,13-16,19-21,24-25H2,1-4H3,(H2,44,55)(H,48,54).
What are the key properties of [2-[4-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]-1-[(1-methylimidazol-4-yl)methyl]indol-3-yl]methyl]piperazin-1-yl]-3,3-dimethylbutyl] carbamate?
[2-[4-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]-1-[(1-methylimidazol-4-yl)methyl]indol-3-yl]methyl]piperazin-1-yl]-3,3-dimethylbutyl] carbamate has a molecular weight of 757.94 g/mol, XLogP of 5.36, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]-1-[(1-methylimidazol-4-yl)methyl]indol-3-yl]methyl]piperazin-1-yl]-3,3-dimethylbutyl] carbamate is sourced from PubChem (CID 175555665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).