10-[3-(hydroxymethyl)-4-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one

C28H29N7O4 — CID 164749472

IUPAC10-[3-(hydroxymethyl)-4-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
SMILESCOCc1cc(Nc2cc(-c3ccnc(-n4ccn5c6c(cc5c4=O)CCC6)c3CO)cn(C)c2=O)nn1C
InChIInChI=1S/C28H29N7O4/c1-32-14-18(11-22(27(32)37)30-25-13-19(16-39-3)33(2)31-25)20-7-8-29-26(21(20)15-36)35-10-9-34-23-6-4-5-17(23)12-24(34)28(35)38/h7-14,36H,4-6,15-16H2,1-3H3,(H,30,31)
InChIKeyOXRYPRMPPNUDLV-UHFFFAOYSA-N
MW527.59 g/mol
LogP2.46
Rot. Bonds7

About 10-[3-(hydroxymethyl)-4-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one

10-[3-(hydroxymethyl)-4-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one (PubChem CID 164749472) has the molecular formula C28H29N7O4 and a molecular weight of 527.59 g/mol. Its IUPAC name is 10-[3-(hydroxymethyl)-4-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one.

Molecular Properties

Compound Name10-[3-(hydroxymethyl)-4-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
PubChem CID164749472
Molecular FormulaC28H29N7O4
Molecular Weight527.59 g/mol
Exact Mass527.23
IUPAC Name10-[3-(hydroxymethyl)-4-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
SMILESCOCc1cc(Nc2cc(-c3ccnc(-n4ccn5c6c(cc5c4=O)CCC6)c3CO)cn(C)c2=O)nn1C
InChIInChI=1S/C28H29N7O4/c1-32-14-18(11-22(27(32)37)30-25-13-19(16-39-3)33(2)31-25)20-7-8-29-26(21(20)15-36)35-10-9-34-23-6-4-5-17(23)12-24(34)28(35)38/h7-14,36H,4-6,15-16H2,1-3H3,(H,30,31)
InChIKeyOXRYPRMPPNUDLV-UHFFFAOYSA-N
XLogP2.46
TPSA120.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 10-[3-(hydroxymethyl)-4-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-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-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
The IUPAC name of 10-[3-(hydroxymethyl)-4-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one (CID 164749472) is 10-[3-(hydroxymethyl)-4-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-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-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
The canonical SMILES for 10-[3-(hydroxymethyl)-4-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one is COCc1cc(Nc2cc(-c3ccnc(-n4ccn5c6c(cc5c4=O)CCC6)c3CO)cn(C)c2=O)nn1C.
What is the InChIKey of 10-[3-(hydroxymethyl)-4-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
The InChIKey is OXRYPRMPPNUDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O4/c1-32-14-18(11-22(27(32)37)30-25-13-19(16-39-3)33(2)31-25)20-7-8-29-26(21(20)15-36)35-10-9-34-23-6-4-5-17(23)12-24(34)28(35)38/h7-14,36H,4-6,15-16H2,1-3H3,(H,30,31).
What are the key properties of 10-[3-(hydroxymethyl)-4-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
10-[3-(hydroxymethyl)-4-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one has a molecular weight of 527.59 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(hydroxymethyl)-4-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one is sourced from PubChem (CID 164749472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).