[4-(dihydroxyamino)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate

C19H22N4O5 — CID 90277420

IUPAC[4-(dihydroxyamino)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate
SMILESCC(=O)OCc1c(N(O)O)ccnc1N1CCn2c(cc3c2CCCC3)C1=O
InChIInChI=1S/C19H22N4O5/c1-12(24)28-11-14-16(23(26)27)6-7-20-18(14)22-9-8-21-15-5-3-2-4-13(15)10-17(21)19(22)25/h6-7,10,26-27H,2-5,8-9,11H2,1H3
InChIKeyHWLYYPPQPGFMPW-UHFFFAOYSA-N
MW386.41 g/mol
LogP2.07
Rot. Bonds4

About [4-(dihydroxyamino)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate

[4-(dihydroxyamino)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate (PubChem CID 90277420) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is [4-(dihydroxyamino)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate.

Molecular Properties

Compound Name[4-(dihydroxyamino)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate
PubChem CID90277420
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Name[4-(dihydroxyamino)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate
SMILESCC(=O)OCc1c(N(O)O)ccnc1N1CCn2c(cc3c2CCCC3)C1=O
InChIInChI=1S/C19H22N4O5/c1-12(24)28-11-14-16(23(26)27)6-7-20-18(14)22-9-8-21-15-5-3-2-4-13(15)10-17(21)19(22)25/h6-7,10,26-27H,2-5,8-9,11H2,1H3
InChIKeyHWLYYPPQPGFMPW-UHFFFAOYSA-N
XLogP2.07
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate
CID 172771308
[3-(acetyloxymethyl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]boronic acid;2-[4-chloro-3-(hydroxymethyl)-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one;4-chloro-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)pyridine-3-carbaldehyde;[4-chloro-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate
CID 160517613
[3-(acetyloxymethyl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]boronic acid;2-[4-chloro-3-(hydroxymethyl)-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one;4-chloro-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)pyridine-3-carbaldehyde;[4-chloro-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate;deuterioethane;methane
CID 161327966
[2-bromo-6-(6-oxo-2,5-diazatricyclo[7.5.0.02,7]tetradeca-1(9),7-dien-5-yl)phenyl]methyl acetate
CID 154791289
[4-[1-methyl-6-oxo-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate
CID 86684385
[4-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate
CID 86684205
[3-(acetyloxymethyl)-2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]boronic acid
CID 86684434
[4-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate
CID 86684346
[4-[4-methyl-6-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxopyrazin-2-yl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate
CID 86684366
[4-[5-[[5-[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate
CID 86684337
[2-[5-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
CID 58044159
[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
CID 86684403

Frequently Asked Questions

What is the IUPAC name of [4-(dihydroxyamino)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate?
The IUPAC name of [4-(dihydroxyamino)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate (CID 90277420) is [4-(dihydroxyamino)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate.
What is the SMILES notation for [4-(dihydroxyamino)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate?
The canonical SMILES for [4-(dihydroxyamino)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate is CC(=O)OCc1c(N(O)O)ccnc1N1CCn2c(cc3c2CCCC3)C1=O.
What is the InChIKey of [4-(dihydroxyamino)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate?
The InChIKey is HWLYYPPQPGFMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-12(24)28-11-14-16(23(26)27)6-7-20-18(14)22-9-8-21-15-5-3-2-4-13(15)10-17(21)19(22)25/h6-7,10,26-27H,2-5,8-9,11H2,1H3.
What are the key properties of [4-(dihydroxyamino)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate?
[4-(dihydroxyamino)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate has a molecular weight of 386.41 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dihydroxyamino)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate is sourced from PubChem (CID 90277420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).