11-[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]-1,3,11-triazatricyclo[7.4.0.02,7]tridec-12-en-10-one

C35H43N9O4 — CID 166175760

About 11-[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]-1,3,11-triazatricyclo[7.4.0.02,7]tridec-12-en-10-one

11-[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]-1,3,11-triazatricyclo[7.4.0.02,7]tridec-12-en-10-one (PubChem CID 166175760) has the molecular formula C35H43N9O4 and a molecular weight of 653.79 g/mol. Its IUPAC name is 11-[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]-1,3,11-triazatricyclo[7.4.0.02,7]tridec-12-en-10-one.

Molecular Properties

• Compound Name: 11-[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]-1,3,11-triazatricyclo[7.4.0.02,7]tridec-12-en-10-one
• PubChem CID: 166175760
• Molecular Formula: C35H43N9O4
• Molecular Weight: 653.79 g/mol
• Exact Mass: 653.34
• IUPAC Name: 11-[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]-1,3,11-triazatricyclo[7.4.0.02,7]tridec-12-en-10-one
• SMILES: C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4C=CN5C(CC6CCCNC65)C4=O)c3CO)cn(C)c2=O)nc1
• InChI: InChI=1S/C35H43N9O4/c1-22-17-41(26-20-48-21-26)10-11-42(22)25-5-6-31(38-16-25)39-29-14-24(18-40(2)34(29)46)27-7-9-37-33(28(27)19-45)44-13-12-43-30(35(44)47)15-23-4-3-8-36-32(23)43/h5-7,9,12-14,16,18,22-23,26,30,32,36,45H,3-4,8,10-11,15,17,19-21H2,1-2H3,(H,38,39)/t22-,23?,30?,32?/m0/s1
• InChIKey: UJWDCAUAJBGCEF-QNEMGRQSSA-N
• XLogP: 2.21
• TPSA: 131.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.79
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 11-[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]-1,3,11-triazatricyclo[7.4.0.02,7]tridec-12-en-10-one?

The IUPAC name of 11-[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]-1,3,11-triazatricyclo[7.4.0.02,7]tridec-12-en-10-one (CID 166175760) is 11-[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]-1,3,11-triazatricyclo[7.4.0.02,7]tridec-12-en-10-one.

What is the SMILES notation for 11-[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]-1,3,11-triazatricyclo[7.4.0.02,7]tridec-12-en-10-one?

The canonical SMILES for 11-[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]-1,3,11-triazatricyclo[7.4.0.02,7]tridec-12-en-10-one is C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4C=CN5C(CC6CCCNC65)C4=O)c3CO)cn(C)c2=O)nc1.

What is the InChIKey of 11-[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]-1,3,11-triazatricyclo[7.4.0.02,7]tridec-12-en-10-one?

The InChIKey is UJWDCAUAJBGCEF-QNEMGRQSSA-N. The full InChI is InChI=1S/C35H43N9O4/c1-22-17-41(26-20-48-21-26)10-11-42(22)25-5-6-31(38-16-25)39-29-14-24(18-40(2)34(29)46)27-7-9-37-33(28(27)19-45)44-13-12-43-30(35(44)47)15-23-4-3-8-36-32(23)43/h5-7,9,12-14,16,18,22-23,26,30,32,36,45H,3-4,8,10-11,15,17,19-21H2,1-2H3,(H,38,39)/t22-,23?,30?,32?/m0/s1.

What are the key properties of 11-[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]-1,3,11-triazatricyclo[7.4.0.02,7]tridec-12-en-10-one?

11-[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]-1,3,11-triazatricyclo[7.4.0.02,7]tridec-12-en-10-one has a molecular weight of 653.79 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[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]-1,3,11-triazatricyclo[7.4.0.02,7]tridec-12-en-10-one is sourced from PubChem (CID 166175760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).