3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,2,6,7,8,9-hexahydro-[1,2,4]triazino[1,6-a]indol-4-one

C35H41N9O4 — CID 166175769

IUPAC3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,2,6,7,8,9-hexahydro-[1,2,4]triazino[1,6-a]indol-4-one
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CNn5c(cc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C35H41N9O4/c1-22-16-41(26-19-48-20-26)11-12-42(22)25-7-8-32(37-15-25)39-29-13-24(17-40(2)34(29)46)27-9-10-36-33(28(27)18-45)43-21-38-44-30-6-4-3-5-23(30)14-31(44)35(43)47/h7-10,13-15,17,22,26,38,45H,3-6,11-12,16,18-21H2,1-2H3,(H,37,39)/t22-/m0/s1
InChIKeyOKPPYHATZOJDLW-QFIPXVFZSA-N
MW651.77 g/mol
LogP2.83
Rot. Bonds7

About 3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,2,6,7,8,9-hexahydro-[1,2,4]triazino[1,6-a]indol-4-one

3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,2,6,7,8,9-hexahydro-[1,2,4]triazino[1,6-a]indol-4-one (PubChem CID 166175769) has the molecular formula C35H41N9O4 and a molecular weight of 651.77 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,2,6,7,8,9-hexahydro-[1,2,4]triazino[1,6-a]indol-4-one.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,2,6,7,8,9-hexahydro-[1,2,4]triazino[1,6-a]indol-4-one
PubChem CID166175769
Molecular FormulaC35H41N9O4
Molecular Weight651.77 g/mol
Exact Mass651.33
IUPAC Name3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,2,6,7,8,9-hexahydro-[1,2,4]triazino[1,6-a]indol-4-one
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CNn5c(cc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C35H41N9O4/c1-22-16-41(26-19-48-20-26)11-12-42(22)25-7-8-32(37-15-25)39-29-13-24(17-40(2)34(29)46)27-9-10-36-33(28(27)18-45)43-21-38-44-30-6-4-3-5-23(30)14-31(44)35(43)47/h7-10,13-15,17,22,26,38,45H,3-6,11-12,16,18-21H2,1-2H3,(H,37,39)/t22-/m0/s1
InChIKeyOKPPYHATZOJDLW-QFIPXVFZSA-N
XLogP2.83
TPSA133.02 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.77
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,2,6,7,8,9-hexahydro-[1,2,4]triazino[1,6-a]indol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,2,6,7,8,9-hexahydro-[1,2,4]triazino[1,6-a]indol-4-one?
The IUPAC name of 3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,2,6,7,8,9-hexahydro-[1,2,4]triazino[1,6-a]indol-4-one (CID 166175769) is 3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,2,6,7,8,9-hexahydro-[1,2,4]triazino[1,6-a]indol-4-one.
What is the SMILES notation for 3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,2,6,7,8,9-hexahydro-[1,2,4]triazino[1,6-a]indol-4-one?
The canonical SMILES for 3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,2,6,7,8,9-hexahydro-[1,2,4]triazino[1,6-a]indol-4-one is C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CNn5c(cc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)nc1.
What is the InChIKey of 3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,2,6,7,8,9-hexahydro-[1,2,4]triazino[1,6-a]indol-4-one?
The InChIKey is OKPPYHATZOJDLW-QFIPXVFZSA-N. The full InChI is InChI=1S/C35H41N9O4/c1-22-16-41(26-19-48-20-26)11-12-42(22)25-7-8-32(37-15-25)39-29-13-24(17-40(2)34(29)46)27-9-10-36-33(28(27)18-45)43-21-38-44-30-6-4-3-5-23(30)14-31(44)35(43)47/h7-10,13-15,17,22,26,38,45H,3-6,11-12,16,18-21H2,1-2H3,(H,37,39)/t22-/m0/s1.
What are the key properties of 3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,2,6,7,8,9-hexahydro-[1,2,4]triazino[1,6-a]indol-4-one?
3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,2,6,7,8,9-hexahydro-[1,2,4]triazino[1,6-a]indol-4-one has a molecular weight of 651.77 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,2,6,7,8,9-hexahydro-[1,2,4]triazino[1,6-a]indol-4-one is sourced from PubChem (CID 166175769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).