2-[6-[1-(6-ethylindolizin-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]-N-methylhex-5-enamide

C33H36N4O2 — CID 176988246

IUPAC2-[6-[1-(6-ethylindolizin-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]-N-methylhex-5-enamide
SMILESC=CCCC(C(=O)NC)N1C(=O)c2cccc3c(C4CCN(c5cc6ccc(CC)cn6c5)CC4)ccc1c23
InChIInChI=1S/C33H36N4O2/c1-4-6-10-30(32(38)34-3)37-29-14-13-26(27-8-7-9-28(31(27)29)33(37)39)23-15-17-35(18-16-23)25-19-24-12-11-22(5-2)20-36(24)21-25/h4,7-9,11-14,19-21,23,30H,1,5-6,10,15-18H2,2-3H3,(H,34,38)
InChIKeyYXIJVHGLQGMITD-UHFFFAOYSA-N
MW520.68 g/mol
LogP6.08
Rot. Bonds8

About 2-[6-[1-(6-ethylindolizin-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]-N-methylhex-5-enamide

2-[6-[1-(6-ethylindolizin-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]-N-methylhex-5-enamide (PubChem CID 176988246) has the molecular formula C33H36N4O2 and a molecular weight of 520.68 g/mol. Its IUPAC name is 2-[6-[1-(6-ethylindolizin-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]-N-methylhex-5-enamide.

Molecular Properties

Compound Name2-[6-[1-(6-ethylindolizin-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]-N-methylhex-5-enamide
PubChem CID176988246
Molecular FormulaC33H36N4O2
Molecular Weight520.68 g/mol
Exact Mass520.28
IUPAC Name2-[6-[1-(6-ethylindolizin-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]-N-methylhex-5-enamide
SMILESC=CCCC(C(=O)NC)N1C(=O)c2cccc3c(C4CCN(c5cc6ccc(CC)cn6c5)CC4)ccc1c23
InChIInChI=1S/C33H36N4O2/c1-4-6-10-30(32(38)34-3)37-29-14-13-26(27-8-7-9-28(31(27)29)33(37)39)23-15-17-35(18-16-23)25-19-24-12-11-22(5-2)20-36(24)21-25/h4,7-9,11-14,19-21,23,30H,1,5-6,10,15-18H2,2-3H3,(H,34,38)
InChIKeyYXIJVHGLQGMITD-UHFFFAOYSA-N
XLogP6.08
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[1-(6-ethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]-N-methylhex-5-enamide
CID 176988111
(2Z,4Z)-4-chloro-2-methyl-3-(2-oxoethoxy)-5-[3-[(1,2,2-trimethylpiperidin-4-yl)amino]phenyl]hexa-2,4-dienoic acid;2-[6-[1-(3-ethylpyrrolo[1,2-a]pyrazin-7-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]hex-5-enal;hydrogen peroxide;methanol;N-methylmethanamine
CID 176987965
ethane;N-formyl-2-(2-oxo-6-piperidin-4-ylbenzo[cd]indol-1-yl)pentanamide
CID 167471306
4-chloro-5-[3-[[2,2-dimethyl-1-[[2-[4-[1-[1-(methylamino)-1-oxohex-5-en-2-yl]-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfanyl]-6-prop-1-en-2-ylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;methanol
CID 176987892
2-[6-[4-[4-[4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]phenyl]piperidin-1-yl]piperidin-1-yl]-2-oxobenzo[cd]indol-1-yl]-N-methyl-5-oxopentanamide
CID 177338786
2-[6-[4-(4-formylpiperazin-1-yl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide
CID 167480600
(2Z,4Z)-4-chloro-5-[3-[(2,2-dimethylpiperidin-4-yl)amino]phenyl]-2-methyl-3-(2-oxoethoxy)hexa-2,4-dienoic acid;ethane;N-ethenyl-2-[6-[1-(7-ethyl-9aH-pyrazino[1,2-a]pyrimidin-3-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]pentanamide;methanol
CID 176988129
2-[6-[1-[[1-[4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methylhex-5-enamide
CID 164923756
2-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-N-methylhex-5-enamide
CID 170119033
4-[6-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]-N-formylpentanamide
CID 155207725
4-chloro-5-[3-[[1-[[2-[4-[1-(1-formamido-1-oxopentan-2-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;methanol
CID 176987773
N-methyl-2-[4-[[6-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide
CID 130312206

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-(6-ethylindolizin-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]-N-methylhex-5-enamide?
The IUPAC name of 2-[6-[1-(6-ethylindolizin-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]-N-methylhex-5-enamide (CID 176988246) is 2-[6-[1-(6-ethylindolizin-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]-N-methylhex-5-enamide.
What is the SMILES notation for 2-[6-[1-(6-ethylindolizin-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]-N-methylhex-5-enamide?
The canonical SMILES for 2-[6-[1-(6-ethylindolizin-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]-N-methylhex-5-enamide is C=CCCC(C(=O)NC)N1C(=O)c2cccc3c(C4CCN(c5cc6ccc(CC)cn6c5)CC4)ccc1c23.
What is the InChIKey of 2-[6-[1-(6-ethylindolizin-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]-N-methylhex-5-enamide?
The InChIKey is YXIJVHGLQGMITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O2/c1-4-6-10-30(32(38)34-3)37-29-14-13-26(27-8-7-9-28(31(27)29)33(37)39)23-15-17-35(18-16-23)25-19-24-12-11-22(5-2)20-36(24)21-25/h4,7-9,11-14,19-21,23,30H,1,5-6,10,15-18H2,2-3H3,(H,34,38).
What are the key properties of 2-[6-[1-(6-ethylindolizin-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]-N-methylhex-5-enamide?
2-[6-[1-(6-ethylindolizin-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]-N-methylhex-5-enamide has a molecular weight of 520.68 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1-(6-ethylindolizin-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]-N-methylhex-5-enamide is sourced from PubChem (CID 176988246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).