2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde

C30H30FN7O3S — CID 86684414

IUPAC2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde
SMILESCN1CCc2nc(Nc3cc(-c4ccnc(N5CCn6c7c(c(F)c6C5=O)CCCC7)c4C=O)cn(C)c3=O)sc2C1
InChIInChI=1S/C30H30FN7O3S/c1-35-10-8-21-24(15-35)42-30(33-21)34-22-13-17(14-36(2)28(22)40)18-7-9-32-27(20(18)16-39)38-12-11-37-23-6-4-3-5-19(23)25(31)26(37)29(38)41/h7,9,13-14,16H,3-6,8,10-12,15H2,1-2H3,(H,33,34)
InChIKeyVMSKYOIOEVODSK-UHFFFAOYSA-N
MW587.68 g/mol
LogP3.93
Rot. Bonds5

About 2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde

2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde (PubChem CID 86684414) has the molecular formula C30H30FN7O3S and a molecular weight of 587.68 g/mol. Its IUPAC name is 2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde
PubChem CID86684414
Molecular FormulaC30H30FN7O3S
Molecular Weight587.68 g/mol
Exact Mass587.21
IUPAC Name2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde
SMILESCN1CCc2nc(Nc3cc(-c4ccnc(N5CCn6c7c(c(F)c6C5=O)CCCC7)c4C=O)cn(C)c3=O)sc2C1
InChIInChI=1S/C30H30FN7O3S/c1-35-10-8-21-24(15-35)42-30(33-21)34-22-13-17(14-36(2)28(22)40)18-7-9-32-27(20(18)16-39)38-12-11-37-23-6-4-3-5-19(23)25(31)26(37)29(38)41/h7,9,13-14,16H,3-6,8,10-12,15H2,1-2H3,(H,33,34)
InChIKeyVMSKYOIOEVODSK-UHFFFAOYSA-N
XLogP3.93
TPSA105.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.68
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde with MolForge

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Related Compounds

[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
CID 86684380
10-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)pyridazin-3-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 86684497
4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)pyridine-3-carbaldehyde
CID 146418706
1-methyl-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
CID 86683938
2-[4-[5-[(5-ethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 86684316
2-[4-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 71556955
4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)pyridine-3-carbaldehyde
CID 86684263
[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
2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-3,4-dihydropyridine-3-carbaldehyde
CID 139381206
[2-[3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl]phenyl]methyl acetate
CID 140573923
[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
2-[4-[5-[[5-[(2S)-2-ethenyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 138650186

Frequently Asked Questions

What is the IUPAC name of 2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde?
The IUPAC name of 2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde (CID 86684414) is 2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde.
What is the SMILES notation for 2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde?
The canonical SMILES for 2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde is CN1CCc2nc(Nc3cc(-c4ccnc(N5CCn6c7c(c(F)c6C5=O)CCCC7)c4C=O)cn(C)c3=O)sc2C1.
What is the InChIKey of 2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde?
The InChIKey is VMSKYOIOEVODSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7O3S/c1-35-10-8-21-24(15-35)42-30(33-21)34-22-13-17(14-36(2)28(22)40)18-7-9-32-27(20(18)16-39)38-12-11-37-23-6-4-3-5-19(23)25(31)26(37)29(38)41/h7,9,13-14,16H,3-6,8,10-12,15H2,1-2H3,(H,33,34).
What are the key properties of 2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde?
2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde has a molecular weight of 587.68 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 86684414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).