2-[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]-4-methyl-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one

C36H41N9O4 — CID 164749482

IUPAC2-[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]-4-methyl-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one
SMILESCc1nn(-c2nccc(-c3cc(Nc4ccc(N5CCN(C6COC6)C[C@@H]5C)cn4)c(=O)n(C)c3)c2CO)c(=O)c2cc3c(n12)CCCC3
InChIInChI=1S/C36H41N9O4/c1-22-17-42(27-20-49-21-27)12-13-43(22)26-8-9-33(38-16-26)39-30-14-25(18-41(3)35(30)47)28-10-11-37-34(29(28)19-46)45-36(48)32-15-24-6-4-5-7-31(24)44(32)23(2)40-45/h8-11,14-16,18,22,27,46H,4-7,12-13,17,19-21H2,1-3H3,(H,38,39)/t22-/m0/s1
InChIKeyKPXWGYKRNWMJDC-QFIPXVFZSA-N
MW663.78 g/mol
LogP2.97
Rot. Bonds7

About 2-[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]-4-methyl-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one

2-[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]-4-methyl-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one (PubChem CID 164749482) has the molecular formula C36H41N9O4 and a molecular weight of 663.78 g/mol. Its IUPAC name is 2-[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]-4-methyl-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one.

Molecular Properties

Compound Name2-[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]-4-methyl-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one
PubChem CID164749482
Molecular FormulaC36H41N9O4
Molecular Weight663.78 g/mol
Exact Mass663.33
IUPAC Name2-[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]-4-methyl-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one
SMILESCc1nn(-c2nccc(-c3cc(Nc4ccc(N5CCN(C6COC6)C[C@@H]5C)cn4)c(=O)n(C)c3)c2CO)c(=O)c2cc3c(n12)CCCC3
InChIInChI=1S/C36H41N9O4/c1-22-17-42(27-20-49-21-27)12-13-43(22)26-8-9-33(38-16-26)39-30-14-25(18-41(3)35(30)47)28-10-11-37-34(29(28)19-46)45-36(48)32-15-24-6-4-5-7-31(24)44(32)23(2)40-45/h8-11,14-16,18,22,27,46H,4-7,12-13,17,19-21H2,1-3H3,(H,38,39)/t22-/m0/s1
InChIKeyKPXWGYKRNWMJDC-QFIPXVFZSA-N
XLogP2.97
TPSA135.05 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-[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]-4-methyl-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]-4-methyl-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one?
The IUPAC name of 2-[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]-4-methyl-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one (CID 164749482) is 2-[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]-4-methyl-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one.
What is the SMILES notation for 2-[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]-4-methyl-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one?
The canonical SMILES for 2-[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]-4-methyl-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one is Cc1nn(-c2nccc(-c3cc(Nc4ccc(N5CCN(C6COC6)C[C@@H]5C)cn4)c(=O)n(C)c3)c2CO)c(=O)c2cc3c(n12)CCCC3.
What is the InChIKey of 2-[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]-4-methyl-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one?
The InChIKey is KPXWGYKRNWMJDC-QFIPXVFZSA-N. The full InChI is InChI=1S/C36H41N9O4/c1-22-17-42(27-20-49-21-27)12-13-43(22)26-8-9-33(38-16-26)39-30-14-25(18-41(3)35(30)47)28-10-11-37-34(29(28)19-46)45-36(48)32-15-24-6-4-5-7-31(24)44(32)23(2)40-45/h8-11,14-16,18,22,27,46H,4-7,12-13,17,19-21H2,1-3H3,(H,38,39)/t22-/m0/s1.
What are the key properties of 2-[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]-4-methyl-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one?
2-[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]-4-methyl-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one has a molecular weight of 663.78 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]-4-methyl-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one is sourced from PubChem (CID 164749482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).