[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

C75H86BCl3N12O12 — CID 161327966

IUPAC[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
SMILESC.CC(=O)OCc1c(B(O)O)ccnc1N1CCn2c(cc3c2CCCC3)C1=O.CC(=O)OCc1c(Cl)ccnc1N1CCn2c(cc3c2CCCC3)C1=O.O=C1c2cc3c(n2CCN1c1nccc(Cl)c1CO)CCCC3.O=Cc1c(Cl)ccnc1N1CCn2c(cc3c2CCCC3)C1=O.[2H]CC
InChIInChI=1S/C19H22BN3O5.C19H20ClN3O3.C17H18ClN3O2.C17H16ClN3O2.C2H6.CH4/c1-12(24)28-11-14-15(20(26)27)6-7-21-18(14)23-9-8-22-16-5-3-2-4-13(16)10-17(22)19(23)25;1-12(24)26-11-14-15(20)6-7-21-18(14)23-9-8-22-16-5-3-2-4-13(16)10-17(22)19(23)25;2*18-13-5-6-19-16(12(13)10-22)21-8-7-20-14-4-2-1-3-11(14)9-15(20)17(21)23;1-2;/h6-7,10,26-27H,2-5,8-9,11H2,1H3;6-7,10H,2-5,8-9,11H2,1H3;5-6,9,22H,1-4,7-8,10H2;5-6,9-10H,1-4,7-8H2;1-2H3;1H4/i;;;;1D;
InChIKeyVLAIIQKAGCOERK-YGJXFZMTSA-N
MW1465.76 g/mol
LogP10.42
Rot. Bonds11

About [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

[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 (PubChem CID 161327966) has the molecular formula C75H86BCl3N12O12 and a molecular weight of 1465.76 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID161327966
Molecular FormulaC75H86BCl3N12O12
Molecular Weight1465.76 g/mol
Exact Mass1463.57
IUPAC Name[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
SMILESC.CC(=O)OCc1c(B(O)O)ccnc1N1CCn2c(cc3c2CCCC3)C1=O.CC(=O)OCc1c(Cl)ccnc1N1CCn2c(cc3c2CCCC3)C1=O.O=C1c2cc3c(n2CCN1c1nccc(Cl)c1CO)CCCC3.O=Cc1c(Cl)ccnc1N1CCn2c(cc3c2CCCC3)C1=O.[2H]CC
InChIInChI=1S/C19H22BN3O5.C19H20ClN3O3.C17H18ClN3O2.C17H16ClN3O2.C2H6.CH4/c1-12(24)28-11-14-15(20(26)27)6-7-21-18(14)23-9-8-22-16-5-3-2-4-13(16)10-17(22)19(23)25;1-12(24)26-11-14-15(20)6-7-21-18(14)23-9-8-22-16-5-3-2-4-13(16)10-17(22)19(23)25;2*18-13-5-6-19-16(12(13)10-22)21-8-7-20-14-4-2-1-3-11(14)9-15(20)17(21)23;1-2;/h6-7,10,26-27H,2-5,8-9,11H2,1H3;6-7,10H,2-5,8-9,11H2,1H3;5-6,9,22H,1-4,7-8,10H2;5-6,9-10H,1-4,7-8H2;1-2H3;1H4/i;;;;1D;
InChIKeyVLAIIQKAGCOERK-YGJXFZMTSA-N
XLogP10.42
TPSA282.88 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001465.76
LogP ≤ 510.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

2-[4-Chloro-3-(hydroxymethyl)-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one;[4-chloro-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-3-pyridinyl]methyl acetate;[3-(hydroxymethyl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-4-pyridinyl]boronic acid;[4-[1-methyl-5-[[5-(1-methylazetidin-3-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-3-pyridinyl]methyl acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157208616
CID 158339583
CID 158339583
[3-(Acetyloxymethyl)-2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]boronic acid;[4-chloro-2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate;2-[4-chloro-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 159486716
[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-hexahydropyrido[3,4-b]indolizin-2-yl)-4-pyridinyl]boronic acid;2-[4-chloro-3-(hydroxymethyl)-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one;[4-chloro-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-3-pyridinyl]methyl acetate;[4-[1-methyl-5-[[5-(1-methylazetidin-3-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-3-pyridinyl]methyl acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161903053
[3-(Acetyloxymethyl)-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)-4-pyridinyl]boronic acid;4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)pyridine-3-carbaldehyde;[4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)-3-pyridinyl]methyl acetate;4-chloro-6-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)pyrimidine-5-carbaldehyde;4-chloro-2-(6-fluoro-1-oxopyrazino[1,2-a]indol-2-yl)pyridine-3-carbaldehyde;4-chloro-2-(9-fluoro-1-oxopyrazino[1,2-a]indol-2-yl)pyridine-3-carbaldehyde;10-[4-chloro-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one;4-chloro-2-(9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-10-yl)pyridine-3-carbaldehyde
CID 164974504
CID 165024495
CID 165024495

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C.CC(=O)OCc1c(B(O)O)ccnc1N1CCn2c(cc3c2CCCC3)C1=O.CC(=O)OCc1c(Cl)ccnc1N1CCn2c(cc3c2CCCC3)C1=O.O=C1c2cc3c(n2CCN1c1nccc(Cl)c1CO)CCCC3.O=Cc1c(Cl)ccnc1N1CCn2c(cc3c2CCCC3)C1=O.[2H]CC.
What is the InChIKey of [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?
The InChIKey is VLAIIQKAGCOERK-YGJXFZMTSA-N. The full InChI is InChI=1S/C19H22BN3O5.C19H20ClN3O3.C17H18ClN3O2.C17H16ClN3O2.C2H6.CH4/c1-12(24)28-11-14-15(20(26)27)6-7-21-18(14)23-9-8-22-16-5-3-2-4-13(16)10-17(22)19(23)25;1-12(24)26-11-14-15(20)6-7-21-18(14)23-9-8-22-16-5-3-2-4-13(16)10-17(22)19(23)25;2*18-13-5-6-19-16(12(13)10-22)21-8-7-20-14-4-2-1-3-11(14)9-15(20)17(21)23;1-2;/h6-7,10,26-27H,2-5,8-9,11H2,1H3;6-7,10H,2-5,8-9,11H2,1H3;5-6,9,22H,1-4,7-8,10H2;5-6,9-10H,1-4,7-8H2;1-2H3;1H4/i;;;;1D;.
What are the key properties of [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?
[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 has a molecular weight of 1465.76 g/mol, XLogP of 10.42, 11 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 161327966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).