(E)-3-(1,3-benzodioxol-5-yl)-N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]prop-2-enamide;(2S)-2-(methylamino)-4-oxopentanal

C25H31N5O8 — CID 91056703

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]prop-2-enamide;(2S)-2-(methylamino)-4-oxopentanal
SMILESCN[C@H](C=O)CC(C)=O.O=C[C@@H]1CCCN2C(=O)CCN(NC(=O)/C=C/c3ccc4c(c3)OCO4)C(=O)N12
InChIInChI=1S/C19H20N4O6.C6H11NO2/c24-11-14-2-1-8-22-18(26)7-9-21(19(27)23(14)22)20-17(25)6-4-13-3-5-15-16(10-13)29-12-28-15;1-5(9)3-6(4-8)7-2/h3-6,10-11,14H,1-2,7-9,12H2,(H,20,25);4,6-7H,3H2,1-2H3/b6-4+;/t14-;6-/m00/s1
InChIKeyXSMCFIYFQTVMOS-GUCIGTRLSA-N
MW529.55 g/mol
LogP0.44
Rot. Bonds8

About (E)-3-(1,3-benzodioxol-5-yl)-N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]prop-2-enamide;(2S)-2-(methylamino)-4-oxopentanal

(E)-3-(1,3-benzodioxol-5-yl)-N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]prop-2-enamide;(2S)-2-(methylamino)-4-oxopentanal (PubChem CID 91056703) has the molecular formula C25H31N5O8 and a molecular weight of 529.55 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]prop-2-enamide;(2S)-2-(methylamino)-4-oxopentanal.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]prop-2-enamide;(2S)-2-(methylamino)-4-oxopentanal
PubChem CID91056703
Molecular FormulaC25H31N5O8
Molecular Weight529.55 g/mol
Exact Mass529.22
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]prop-2-enamide;(2S)-2-(methylamino)-4-oxopentanal
SMILESCN[C@H](C=O)CC(C)=O.O=C[C@@H]1CCCN2C(=O)CCN(NC(=O)/C=C/c3ccc4c(c3)OCO4)C(=O)N12
InChIInChI=1S/C19H20N4O6.C6H11NO2/c24-11-14-2-1-8-22-18(26)7-9-21(19(27)23(14)22)20-17(25)6-4-13-3-5-15-16(10-13)29-12-28-15;1-5(9)3-6(4-8)7-2/h3-6,10-11,14H,1-2,7-9,12H2,(H,20,25);4,6-7H,3H2,1-2H3/b6-4+;/t14-;6-/m00/s1
InChIKeyXSMCFIYFQTVMOS-GUCIGTRLSA-N
XLogP0.44
TPSA154.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-3-(1,3-benzodioxol-5-yl)-N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]prop-2-enamide;(2S)-2-(methylamino)-4-oxopentanal with MolForge

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Related Compounds

(3S)-3-[[(10S)-2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid
CID 91092855
2-(1,3-benzodioxol-5-yl)-N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]acetamide
CID 59947236
2-[[2-(1,3-benzodioxol-5-yl)-2-oxoacetyl]amino]-N-(1,4-dioxopentan-2-yl)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide
CID 22955060
2-benzamido-N-(1,4-dioxopentan-2-yl)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide
CID 22955098
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide
CID 99997190
(E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide
CID 692702
3-[[2-[[4-(dimethylamino)benzoyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid
CID 22954892
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
CID 115643334
1-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]pyrrolidin-2-one
CID 71782909
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide
CID 99970851
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023666

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]prop-2-enamide;(2S)-2-(methylamino)-4-oxopentanal?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]prop-2-enamide;(2S)-2-(methylamino)-4-oxopentanal (CID 91056703) is (E)-3-(1,3-benzodioxol-5-yl)-N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]prop-2-enamide;(2S)-2-(methylamino)-4-oxopentanal.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]prop-2-enamide;(2S)-2-(methylamino)-4-oxopentanal?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]prop-2-enamide;(2S)-2-(methylamino)-4-oxopentanal is CN[C@H](C=O)CC(C)=O.O=C[C@@H]1CCCN2C(=O)CCN(NC(=O)/C=C/c3ccc4c(c3)OCO4)C(=O)N12.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]prop-2-enamide;(2S)-2-(methylamino)-4-oxopentanal?
The InChIKey is XSMCFIYFQTVMOS-GUCIGTRLSA-N. The full InChI is InChI=1S/C19H20N4O6.C6H11NO2/c24-11-14-2-1-8-22-18(26)7-9-21(19(27)23(14)22)20-17(25)6-4-13-3-5-15-16(10-13)29-12-28-15;1-5(9)3-6(4-8)7-2/h3-6,10-11,14H,1-2,7-9,12H2,(H,20,25);4,6-7H,3H2,1-2H3/b6-4+;/t14-;6-/m00/s1.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]prop-2-enamide;(2S)-2-(methylamino)-4-oxopentanal?
(E)-3-(1,3-benzodioxol-5-yl)-N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]prop-2-enamide;(2S)-2-(methylamino)-4-oxopentanal has a molecular weight of 529.55 g/mol, XLogP of 0.44, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]prop-2-enamide;(2S)-2-(methylamino)-4-oxopentanal is sourced from PubChem (CID 91056703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).