10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohexoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

C35H40N6O5 — CID 146919397

IUPAC10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohexoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
SMILESCCC(=O)CCCOc1cccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)n1
InChIInChI=1S/C35H40N6O5/c1-5-24(43)8-7-15-46-31-10-6-9-30(38-31)37-27-16-23(20-39(4)33(27)44)25-11-12-36-32(26(25)21-42)41-14-13-40-28(34(41)45)17-22-18-35(2,3)19-29(22)40/h6,9-12,16-17,20,42H,5,7-8,13-15,18-19,21H2,1-4H3,(H,37,38)
InChIKeyACWLQIIDQCDGAC-UHFFFAOYSA-N
MW624.74 g/mol
LogP4.80
Rot. Bonds11

About 10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohexoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohexoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (PubChem CID 146919397) has the molecular formula C35H40N6O5 and a molecular weight of 624.74 g/mol. Its IUPAC name is 10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohexoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one.

Molecular Properties

Compound Name10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohexoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
PubChem CID146919397
Molecular FormulaC35H40N6O5
Molecular Weight624.74 g/mol
Exact Mass624.31
IUPAC Name10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohexoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
SMILESCCC(=O)CCCOc1cccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)n1
InChIInChI=1S/C35H40N6O5/c1-5-24(43)8-7-15-46-31-10-6-9-30(38-31)37-27-16-23(20-39(4)33(27)44)25-11-12-36-32(26(25)21-42)41-14-13-40-28(34(41)45)17-22-18-35(2,3)19-29(22)40/h6,9-12,16-17,20,42H,5,7-8,13-15,18-19,21H2,1-4H3,(H,37,38)
InChIKeyACWLQIIDQCDGAC-UHFFFAOYSA-N
XLogP4.80
TPSA131.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.74
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohexoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohexoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The IUPAC name of 10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohexoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (CID 146919397) is 10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohexoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one.
What is the SMILES notation for 10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohexoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The canonical SMILES for 10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohexoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is CCC(=O)CCCOc1cccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)n1.
What is the InChIKey of 10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohexoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The InChIKey is ACWLQIIDQCDGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6O5/c1-5-24(43)8-7-15-46-31-10-6-9-30(38-31)37-27-16-23(20-39(4)33(27)44)25-11-12-36-32(26(25)21-42)41-14-13-40-28(34(41)45)17-22-18-35(2,3)19-29(22)40/h6,9-12,16-17,20,42H,5,7-8,13-15,18-19,21H2,1-4H3,(H,37,38).
What are the key properties of 10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohexoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohexoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one has a molecular weight of 624.74 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohexoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is sourced from PubChem (CID 146919397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).