ethane;1-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]-2-(4-methoxy-7-oxo-1,6-dihydropyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;propane

C28H42N4O5 — CID 143918857

IUPACethane;1-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]-2-(4-methoxy-7-oxo-1,6-dihydropyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;propane
SMILESC=C/C=C(\C=C)C(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(=O)[nH]cc(OC)c23)CC1.CC.CC.CCC
InChIInChI=1S/C21H22N4O5.C3H8.2C2H6/c1-4-6-13(5-2)20(28)24-7-9-25(10-8-24)21(29)18(26)14-11-22-17-16(14)15(30-3)12-23-19(17)27;1-3-2;2*1-2/h4-6,11-12,22H,1-2,7-10H2,3H3,(H,23,27);3H2,1-2H3;2*1-2H3/b13-6+;;;
InChIKeyPYZPPDAHVDVPCD-AXBSKEMNSA-N
MW514.67 g/mol
LogP4.49
Rot. Bonds6

About ethane;1-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]-2-(4-methoxy-7-oxo-1,6-dihydropyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;propane

ethane;1-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]-2-(4-methoxy-7-oxo-1,6-dihydropyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;propane (PubChem CID 143918857) has the molecular formula C28H42N4O5 and a molecular weight of 514.67 g/mol. Its IUPAC name is ethane;1-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]-2-(4-methoxy-7-oxo-1,6-dihydropyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;propane.

Molecular Properties

Compound Nameethane;1-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]-2-(4-methoxy-7-oxo-1,6-dihydropyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;propane
PubChem CID143918857
Molecular FormulaC28H42N4O5
Molecular Weight514.67 g/mol
Exact Mass514.32
IUPAC Nameethane;1-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]-2-(4-methoxy-7-oxo-1,6-dihydropyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;propane
SMILESC=C/C=C(\C=C)C(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(=O)[nH]cc(OC)c23)CC1.CC.CC.CCC
InChIInChI=1S/C21H22N4O5.C3H8.2C2H6/c1-4-6-13(5-2)20(28)24-7-9-25(10-8-24)21(29)18(26)14-11-22-17-16(14)15(30-3)12-23-19(17)27;1-3-2;2*1-2/h4-6,11-12,22H,1-2,7-10H2,3H3,(H,23,27);3H2,1-2H3;2*1-2H3/b13-6+;;;
InChIKeyPYZPPDAHVDVPCD-AXBSKEMNSA-N
XLogP4.49
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione
CID 143573427
CID 89114397
CID 89114397
1-(7-bromo-4-methoxy-1H-indol-3-yl)-2-piperazin-1-ylethane-1,2-dione
CID 70934773
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carboxylic acid
CID 18519750
1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506247
1-(4-benzylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 71199082
tert-butyl 4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate
CID 59693943
methyl 8-[2-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]-2-oxoacetyl]-6-fluoro-7-methyl-1H-azonine-3-carboxylate
CID 143126544
1-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione
CID 142032724
1-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(3E)-3-ethenylpenta-1,3-dien-2-yl]piperazin-1-yl]prop-2-en-1-one;ethane
CID 142160176
1-[4-methoxy-7-(6-oxo-1H-pyrazin-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione
CID 91011492
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N'-hydroxy-4-methoxy-1H-pyrrolo[2,3-c]pyridine-7-carboximidamide
CID 136626172

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]-2-(4-methoxy-7-oxo-1,6-dihydropyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;propane?
The IUPAC name of ethane;1-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]-2-(4-methoxy-7-oxo-1,6-dihydropyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;propane (CID 143918857) is ethane;1-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]-2-(4-methoxy-7-oxo-1,6-dihydropyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;propane.
What is the SMILES notation for ethane;1-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]-2-(4-methoxy-7-oxo-1,6-dihydropyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;propane?
The canonical SMILES for ethane;1-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]-2-(4-methoxy-7-oxo-1,6-dihydropyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;propane is C=C/C=C(\C=C)C(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(=O)[nH]cc(OC)c23)CC1.CC.CC.CCC.
What is the InChIKey of ethane;1-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]-2-(4-methoxy-7-oxo-1,6-dihydropyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;propane?
The InChIKey is PYZPPDAHVDVPCD-AXBSKEMNSA-N. The full InChI is InChI=1S/C21H22N4O5.C3H8.2C2H6/c1-4-6-13(5-2)20(28)24-7-9-25(10-8-24)21(29)18(26)14-11-22-17-16(14)15(30-3)12-23-19(17)27;1-3-2;2*1-2/h4-6,11-12,22H,1-2,7-10H2,3H3,(H,23,27);3H2,1-2H3;2*1-2H3/b13-6+;;;.
What are the key properties of ethane;1-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]-2-(4-methoxy-7-oxo-1,6-dihydropyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;propane?
ethane;1-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]-2-(4-methoxy-7-oxo-1,6-dihydropyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;propane has a molecular weight of 514.67 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]-2-(4-methoxy-7-oxo-1,6-dihydropyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;propane is sourced from PubChem (CID 143918857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).