10-[3-(hydroxymethyl)-4-[5-[(5-methoxy-2-pyridinyl)amino]-1-methyl-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

C30H30N6O4 — CID 164749364

IUPAC10-[3-(hydroxymethyl)-4-[5-[(5-methoxy-2-pyridinyl)amino]-1-methyl-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
SMILESCOc1ccc(Nc2cc(-c3ccnc(-n4ccn5c6c(cc5c4=O)CC(C)(C)C6)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C30H30N6O4/c1-30(2)13-18-12-24-29(39)36(10-9-35(24)25(18)14-30)27-22(17-37)21(7-8-31-27)19-11-23(28(38)34(3)16-19)33-26-6-5-20(40-4)15-32-26/h5-12,15-16,37H,13-14,17H2,1-4H3,(H,32,33)
InChIKeyZMHDHAAAGAUCJW-UHFFFAOYSA-N
MW538.61 g/mol
LogP3.62
Rot. Bonds6

About 10-[3-(hydroxymethyl)-4-[5-[(5-methoxy-2-pyridinyl)amino]-1-methyl-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-[5-[(5-methoxy-2-pyridinyl)amino]-1-methyl-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 164749364) has the molecular formula C30H30N6O4 and a molecular weight of 538.61 g/mol. Its IUPAC name is 10-[3-(hydroxymethyl)-4-[5-[(5-methoxy-2-pyridinyl)amino]-1-methyl-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-[5-[(5-methoxy-2-pyridinyl)amino]-1-methyl-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 CID164749364
Molecular FormulaC30H30N6O4
Molecular Weight538.61 g/mol
Exact Mass538.23
IUPAC Name10-[3-(hydroxymethyl)-4-[5-[(5-methoxy-2-pyridinyl)amino]-1-methyl-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
SMILESCOc1ccc(Nc2cc(-c3ccnc(-n4ccn5c6c(cc5c4=O)CC(C)(C)C6)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C30H30N6O4/c1-30(2)13-18-12-24-29(39)36(10-9-35(24)25(18)14-30)27-22(17-37)21(7-8-31-27)19-11-23(28(38)34(3)16-19)33-26-6-5-20(40-4)15-32-26/h5-12,15-16,37H,13-14,17H2,1-4H3,(H,32,33)
InChIKeyZMHDHAAAGAUCJW-UHFFFAOYSA-N
XLogP3.62
TPSA115.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 10-[3-(hydroxymethyl)-4-[5-[(5-methoxy-2-pyridinyl)amino]-1-methyl-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-[5-[(5-methoxy-2-pyridinyl)amino]-1-methyl-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-[5-[(5-methoxy-2-pyridinyl)amino]-1-methyl-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 164749364) is 10-[3-(hydroxymethyl)-4-[5-[(5-methoxy-2-pyridinyl)amino]-1-methyl-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-[5-[(5-methoxy-2-pyridinyl)amino]-1-methyl-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-[5-[(5-methoxy-2-pyridinyl)amino]-1-methyl-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 COc1ccc(Nc2cc(-c3ccnc(-n4ccn5c6c(cc5c4=O)CC(C)(C)C6)c3CO)cn(C)c2=O)nc1.
What is the InChIKey of 10-[3-(hydroxymethyl)-4-[5-[(5-methoxy-2-pyridinyl)amino]-1-methyl-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 ZMHDHAAAGAUCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4/c1-30(2)13-18-12-24-29(39)36(10-9-35(24)25(18)14-30)27-22(17-37)21(7-8-31-27)19-11-23(28(38)34(3)16-19)33-26-6-5-20(40-4)15-32-26/h5-12,15-16,37H,13-14,17H2,1-4H3,(H,32,33).
What are the key properties of 10-[3-(hydroxymethyl)-4-[5-[(5-methoxy-2-pyridinyl)amino]-1-methyl-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-[5-[(5-methoxy-2-pyridinyl)amino]-1-methyl-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 538.61 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(hydroxymethyl)-4-[5-[(5-methoxy-2-pyridinyl)amino]-1-methyl-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 164749364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).