1-[9-[(3,4-dimethoxyphenyl)methyl]-6-pyrimidin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one

C30H39N5O3 — CID 110065044

IUPAC1-[9-[(3,4-dimethoxyphenyl)methyl]-6-pyrimidin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
SMILESCOc1ccc(CN2CCN(c3ncccn3)CCCN(C(=O)CC(C)C)c3ccccc3C2)cc1OC
InChIInChI=1S/C30H39N5O3/c1-23(2)19-29(36)35-16-8-15-34(30-31-13-7-14-32-30)18-17-33(22-25-9-5-6-10-26(25)35)21-24-11-12-27(37-3)28(20-24)38-4/h5-7,9-14,20,23H,8,15-19,21-22H2,1-4H3
InChIKeyJDTGBXJVWCWAOF-UHFFFAOYSA-N
MW517.67 g/mol
LogP4.79
Rot. Bonds7

About 1-[9-[(3,4-dimethoxyphenyl)methyl]-6-pyrimidin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one

1-[9-[(3,4-dimethoxyphenyl)methyl]-6-pyrimidin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one (PubChem CID 110065044) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is 1-[9-[(3,4-dimethoxyphenyl)methyl]-6-pyrimidin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[9-[(3,4-dimethoxyphenyl)methyl]-6-pyrimidin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
PubChem CID110065044
Molecular FormulaC30H39N5O3
Molecular Weight517.67 g/mol
Exact Mass517.31
IUPAC Name1-[9-[(3,4-dimethoxyphenyl)methyl]-6-pyrimidin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
SMILESCOc1ccc(CN2CCN(c3ncccn3)CCCN(C(=O)CC(C)C)c3ccccc3C2)cc1OC
InChIInChI=1S/C30H39N5O3/c1-23(2)19-29(36)35-16-8-15-34(30-31-13-7-14-32-30)18-17-33(22-25-9-5-6-10-26(25)35)21-24-11-12-27(37-3)28(20-24)38-4/h5-7,9-14,20,23H,8,15-19,21-22H2,1-4H3
InChIKeyJDTGBXJVWCWAOF-UHFFFAOYSA-N
XLogP4.79
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[9-[(3,4-dimethoxyphenyl)methyl]-6-pyrimidin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

3-methyl-1-[6-pyrimidin-2-yl-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one
CID 133071491
1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 742523
[9-[(3,4-dimethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone
CID 133068036
2-[2-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenoxy]-1-morpholin-4-ylethanone
CID 131938428
2-amino-1-[6-benzyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-methylpentan-1-one
CID 133065864
2-[(3,4-dimethoxyphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109003047
bis(2-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol);hydrate;tetrahydrochloride
CID 23618065
2-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine
CID 3756796
3-methyl-1-[6-(2-methylpropyl)-9-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one
CID 155991571
[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]-pyridin-2-ylmethanol
CID 110220840
3-methyl-1-[10-(2-morpholin-4-ylpyrimidine-5-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one
CID 110074401
2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8682026

Frequently Asked Questions

What is the IUPAC name of 1-[9-[(3,4-dimethoxyphenyl)methyl]-6-pyrimidin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[9-[(3,4-dimethoxyphenyl)methyl]-6-pyrimidin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one (CID 110065044) is 1-[9-[(3,4-dimethoxyphenyl)methyl]-6-pyrimidin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[9-[(3,4-dimethoxyphenyl)methyl]-6-pyrimidin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[9-[(3,4-dimethoxyphenyl)methyl]-6-pyrimidin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one is COc1ccc(CN2CCN(c3ncccn3)CCCN(C(=O)CC(C)C)c3ccccc3C2)cc1OC.
What is the InChIKey of 1-[9-[(3,4-dimethoxyphenyl)methyl]-6-pyrimidin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one?
The InChIKey is JDTGBXJVWCWAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O3/c1-23(2)19-29(36)35-16-8-15-34(30-31-13-7-14-32-30)18-17-33(22-25-9-5-6-10-26(25)35)21-24-11-12-27(37-3)28(20-24)38-4/h5-7,9-14,20,23H,8,15-19,21-22H2,1-4H3.
What are the key properties of 1-[9-[(3,4-dimethoxyphenyl)methyl]-6-pyrimidin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one?
1-[9-[(3,4-dimethoxyphenyl)methyl]-6-pyrimidin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one has a molecular weight of 517.67 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[(3,4-dimethoxyphenyl)methyl]-6-pyrimidin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one is sourced from PubChem (CID 110065044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).