10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one

C37H40N8O4 — CID 164749684

IUPAC10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
SMILESCn1cc(-c2ccnc(-n3ccn4c5c(cc4c3=O)CC(C)(C)C5)c2CO)cc(Nc2ccc(N3C[C@@H]4C[C@H]3CN4C3COC3)cn2)c1=O
InChIInChI=1S/C37H40N8O4/c1-37(2)13-22-11-31-36(48)43(9-8-42(31)32(22)14-37)34-29(19-46)28(6-7-38-34)23-10-30(35(47)41(3)16-23)40-33-5-4-24(15-39-33)44-17-26-12-25(44)18-45(26)27-20-49-21-27/h4-11,15-16,25-27,46H,12-14,17-21H2,1-3H3,(H,39,40)/t25-,26-/m0/s1
InChIKeyFUGGIRFXMSIPHR-UIOOFZCWSA-N
MW660.78 g/mol
LogP3.27
Rot. Bonds7

About 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-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-[1-methyl-5-[[5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one (PubChem CID 164749684) has the molecular formula C37H40N8O4 and a molecular weight of 660.78 g/mol. Its IUPAC name is 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-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-[1-methyl-5-[[5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
PubChem CID164749684
Molecular FormulaC37H40N8O4
Molecular Weight660.78 g/mol
Exact Mass660.32
IUPAC Name10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
SMILESCn1cc(-c2ccnc(-n3ccn4c5c(cc4c3=O)CC(C)(C)C5)c2CO)cc(Nc2ccc(N3C[C@@H]4C[C@H]3CN4C3COC3)cn2)c1=O
InChIInChI=1S/C37H40N8O4/c1-37(2)13-22-11-31-36(48)43(9-8-42(31)32(22)14-37)34-29(19-46)28(6-7-38-34)23-10-30(35(47)41(3)16-23)40-33-5-4-24(15-39-33)44-17-26-12-25(44)18-45(26)27-20-49-21-27/h4-11,15-16,25-27,46H,12-14,17-21H2,1-3H3,(H,39,40)/t25-,26-/m0/s1
InChIKeyFUGGIRFXMSIPHR-UIOOFZCWSA-N
XLogP3.27
TPSA122.16 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.78
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-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-[1-methyl-5-[[5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-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-[1-methyl-5-[[5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one (CID 164749684) is 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-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-[1-methyl-5-[[5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-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-[1-methyl-5-[[5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one is Cn1cc(-c2ccnc(-n3ccn4c5c(cc4c3=O)CC(C)(C)C5)c2CO)cc(Nc2ccc(N3C[C@@H]4C[C@H]3CN4C3COC3)cn2)c1=O.
What is the InChIKey of 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
The InChIKey is FUGGIRFXMSIPHR-UIOOFZCWSA-N. The full InChI is InChI=1S/C37H40N8O4/c1-37(2)13-22-11-31-36(48)43(9-8-42(31)32(22)14-37)34-29(19-46)28(6-7-38-34)23-10-30(35(47)41(3)16-23)40-33-5-4-24(15-39-33)44-17-26-12-25(44)18-45(26)27-20-49-21-27/h4-11,15-16,25-27,46H,12-14,17-21H2,1-3H3,(H,39,40)/t25-,26-/m0/s1.
What are the key properties of 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-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-[1-methyl-5-[[5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-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 660.78 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-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 164749684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).