ethane;methyl 3-methyl-4-[(Z)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-5-yl]amino]-3-oxo-1-phenylbut-1-en-2-yl]benzoate

C37H55N5O4 — CID 144637380

IUPACethane;methyl 3-methyl-4-[(Z)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-5-yl]amino]-3-oxo-1-phenylbut-1-en-2-yl]benzoate
SMILESCC.CC.COC(=O)c1ccc(/C(C(C)=O)=C(/NC2CCC3C(CCN3C(=O)CN3CCN(C)CC3)N2)c2ccccc2)c(C)c1
InChIInChI=1S/C33H43N5O4.2C2H6/c1-22-20-25(33(41)42-4)10-11-26(22)31(23(2)39)32(24-8-6-5-7-9-24)35-29-13-12-28-27(34-29)14-15-38(28)30(40)21-37-18-16-36(3)17-19-37;2*1-2/h5-11,20,27-29,34-35H,12-19,21H2,1-4H3;2*1-2H3/b32-31+;;
InChIKeyYGZRPVFEMQULCI-GLDAUVFXSA-N
MW633.88 g/mol
LogP4.81
Rot. Bonds8

About ethane;methyl 3-methyl-4-[(Z)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-5-yl]amino]-3-oxo-1-phenylbut-1-en-2-yl]benzoate

ethane;methyl 3-methyl-4-[(Z)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-5-yl]amino]-3-oxo-1-phenylbut-1-en-2-yl]benzoate (PubChem CID 144637380) has the molecular formula C37H55N5O4 and a molecular weight of 633.88 g/mol. Its IUPAC name is ethane;methyl 3-methyl-4-[(Z)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-5-yl]amino]-3-oxo-1-phenylbut-1-en-2-yl]benzoate.

Molecular Properties

Compound Nameethane;methyl 3-methyl-4-[(Z)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-5-yl]amino]-3-oxo-1-phenylbut-1-en-2-yl]benzoate
PubChem CID144637380
Molecular FormulaC37H55N5O4
Molecular Weight633.88 g/mol
Exact Mass633.43
IUPAC Nameethane;methyl 3-methyl-4-[(Z)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-5-yl]amino]-3-oxo-1-phenylbut-1-en-2-yl]benzoate
SMILESCC.CC.COC(=O)c1ccc(/C(C(C)=O)=C(/NC2CCC3C(CCN3C(=O)CN3CCN(C)CC3)N2)c2ccccc2)c(C)c1
InChIInChI=1S/C33H43N5O4.2C2H6/c1-22-20-25(33(41)42-4)10-11-26(22)31(23(2)39)32(24-8-6-5-7-9-24)35-29-13-12-28-27(34-29)14-15-38(28)30(40)21-37-18-16-36(3)17-19-37;2*1-2/h5-11,20,27-29,34-35H,12-19,21H2,1-4H3;2*1-2H3/b32-31+;;
InChIKeyYGZRPVFEMQULCI-GLDAUVFXSA-N
XLogP4.81
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.88
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze ethane;methyl 3-methyl-4-[(Z)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-5-yl]amino]-3-oxo-1-phenylbut-1-en-2-yl]benzoate with MolForge

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Related Compounds

methyl 4-[(E)-1-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-1-phenylprop-1-en-2-yl]-3-nitrosobenzoate
CID 129127555
propan-2-yl 3-methyl-4-[(Z)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzoate
CID 90210176
methyl 3-formamido-4-[(E)-1-[3-methyl-4-[methyl-[2-(4-methylpiperazin-1-yl)ethoxy]carbamoyl]anilino]-1-phenylprop-1-en-2-yl]benzoate
CID 129307380
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
ethane;methoxymethane;3-methyl-4-[(Z)-1-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-3-oxo-1-phenylbut-1-en-2-yl]benzaldehyde;2-(2-oxomorpholin-4-yl)acetaldehyde
CID 144637374
methyl 2-hydroxy-3-[N-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 135914548
methyl 4-[(Z)-1-[[1-(3-anilino-3-oxopropanoyl)-2,3-dihydroindol-5-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-3-methylbenzoate
CID 90209627
ethyl 4-[[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate
CID 43832296
methyl 2-hydroxy-3-[N-[4-[[3-(4-methylpiperazin-1-yl)-2-oxopropyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 137196780
ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
CID 91090693
methyl 3-[3-(4-methylpiperazin-1-yl)propyl]benzoate
CID 170862443
methyl 3-[N-[1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 123359946

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-methyl-4-[(Z)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-5-yl]amino]-3-oxo-1-phenylbut-1-en-2-yl]benzoate?
The IUPAC name of ethane;methyl 3-methyl-4-[(Z)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-5-yl]amino]-3-oxo-1-phenylbut-1-en-2-yl]benzoate (CID 144637380) is ethane;methyl 3-methyl-4-[(Z)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-5-yl]amino]-3-oxo-1-phenylbut-1-en-2-yl]benzoate.
What is the SMILES notation for ethane;methyl 3-methyl-4-[(Z)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-5-yl]amino]-3-oxo-1-phenylbut-1-en-2-yl]benzoate?
The canonical SMILES for ethane;methyl 3-methyl-4-[(Z)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-5-yl]amino]-3-oxo-1-phenylbut-1-en-2-yl]benzoate is CC.CC.COC(=O)c1ccc(/C(C(C)=O)=C(/NC2CCC3C(CCN3C(=O)CN3CCN(C)CC3)N2)c2ccccc2)c(C)c1.
What is the InChIKey of ethane;methyl 3-methyl-4-[(Z)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-5-yl]amino]-3-oxo-1-phenylbut-1-en-2-yl]benzoate?
The InChIKey is YGZRPVFEMQULCI-GLDAUVFXSA-N. The full InChI is InChI=1S/C33H43N5O4.2C2H6/c1-22-20-25(33(41)42-4)10-11-26(22)31(23(2)39)32(24-8-6-5-7-9-24)35-29-13-12-28-27(34-29)14-15-38(28)30(40)21-37-18-16-36(3)17-19-37;2*1-2/h5-11,20,27-29,34-35H,12-19,21H2,1-4H3;2*1-2H3/b32-31+;;.
What are the key properties of ethane;methyl 3-methyl-4-[(Z)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-5-yl]amino]-3-oxo-1-phenylbut-1-en-2-yl]benzoate?
ethane;methyl 3-methyl-4-[(Z)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-5-yl]amino]-3-oxo-1-phenylbut-1-en-2-yl]benzoate has a molecular weight of 633.88 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-methyl-4-[(Z)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-5-yl]amino]-3-oxo-1-phenylbut-1-en-2-yl]benzoate is sourced from PubChem (CID 144637380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).