10-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one

C37H40N10O3 — CID 164749450

IUPAC10-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(-n4ccn5c6c(cc5c4=O)CC(C)(C)C6)c3CO)cn3ncnc23)nc1
InChIInChI=1S/C37H40N10O3/c1-23-17-43(27-20-50-21-27)8-9-44(23)26-4-5-33(39-16-26)42-30-12-25(18-47-35(30)40-22-41-47)28-6-7-38-34(29(28)19-48)46-11-10-45-31(36(46)49)13-24-14-37(2,3)15-32(24)45/h4-7,10-13,16,18,22-23,27,48H,8-9,14-15,17,19-21H2,1-3H3,(H,39,42)/t23-/m0/s1
InChIKeyDJXNCBAPIHFLTH-QHCPKHFHSA-N
MW672.79 g/mol
LogP3.86
Rot. Bonds7

About 10-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one

10-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one (PubChem CID 164749450) has the molecular formula C37H40N10O3 and a molecular weight of 672.79 g/mol. Its IUPAC name is 10-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one.

Molecular Properties

Compound Name10-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
PubChem CID164749450
Molecular FormulaC37H40N10O3
Molecular Weight672.79 g/mol
Exact Mass672.33
IUPAC Name10-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(-n4ccn5c6c(cc5c4=O)CC(C)(C)C6)c3CO)cn3ncnc23)nc1
InChIInChI=1S/C37H40N10O3/c1-23-17-43(27-20-50-21-27)8-9-44(23)26-4-5-33(39-16-26)42-30-12-25(18-47-35(30)40-22-41-47)28-6-7-38-34(29(28)19-48)46-11-10-45-31(36(46)49)13-24-14-37(2,3)15-32(24)45/h4-7,10-13,16,18,22-23,27,48H,8-9,14-15,17,19-21H2,1-3H3,(H,39,42)/t23-/m0/s1
InChIKeyDJXNCBAPIHFLTH-QHCPKHFHSA-N
XLogP3.86
TPSA130.35 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.79
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 10-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
The IUPAC name of 10-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one (CID 164749450) is 10-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one.
What is the SMILES notation for 10-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
The canonical SMILES for 10-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one is C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(-n4ccn5c6c(cc5c4=O)CC(C)(C)C6)c3CO)cn3ncnc23)nc1.
What is the InChIKey of 10-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
The InChIKey is DJXNCBAPIHFLTH-QHCPKHFHSA-N. The full InChI is InChI=1S/C37H40N10O3/c1-23-17-43(27-20-50-21-27)8-9-44(23)26-4-5-33(39-16-26)42-30-12-25(18-47-35(30)40-22-41-47)28-6-7-38-34(29(28)19-48)46-11-10-45-31(36(46)49)13-24-14-37(2,3)15-32(24)45/h4-7,10-13,16,18,22-23,27,48H,8-9,14-15,17,19-21H2,1-3H3,(H,39,42)/t23-/m0/s1.
What are the key properties of 10-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
10-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one has a molecular weight of 672.79 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one is sourced from PubChem (CID 164749450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).