1-[14-(2-methoxypyrimidin-5-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methylpropan-1-one

C23H32N4O2 — CID 155992329

IUPAC1-[14-(2-methoxypyrimidin-5-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methylpropan-1-one
SMILESCOc1ncc(-c2ccc3c(c2)CNCCCCCCCN3C(=O)C(C)C)cn1
InChIInChI=1S/C23H32N4O2/c1-17(2)22(28)27-12-8-6-4-5-7-11-24-14-19-13-18(9-10-21(19)27)20-15-25-23(29-3)26-16-20/h9-10,13,15-17,24H,4-8,11-12,14H2,1-3H3
InChIKeyIERONBNLEYCMNU-UHFFFAOYSA-N
MW396.54 g/mol
LogP4.19
Rot. Bonds3

About 1-[14-(2-methoxypyrimidin-5-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methylpropan-1-one

1-[14-(2-methoxypyrimidin-5-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methylpropan-1-one (PubChem CID 155992329) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 1-[14-(2-methoxypyrimidin-5-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[14-(2-methoxypyrimidin-5-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methylpropan-1-one
PubChem CID155992329
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name1-[14-(2-methoxypyrimidin-5-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methylpropan-1-one
SMILESCOc1ncc(-c2ccc3c(c2)CNCCCCCCCN3C(=O)C(C)C)cn1
InChIInChI=1S/C23H32N4O2/c1-17(2)22(28)27-12-8-6-4-5-7-11-24-14-19-13-18(9-10-21(19)27)20-15-25-23(29-3)26-16-20/h9-10,13,15-17,24H,4-8,11-12,14H2,1-3H3
InChIKeyIERONBNLEYCMNU-UHFFFAOYSA-N
XLogP4.19
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995484
2-(2-methylpropanoyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995485
N-(3-methylbutyl)-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995499
N-[(4-methylphenyl)methyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995487
pyridin-3-yl-(14-pyrimidin-5-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl)methanone
CID 155992225
2-(2-methylpropanoyl)-N-(2-pyridin-2-ylethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995514
1-[14-[3-(hydroxymethyl)piperidine-1-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methylpropan-1-one
CID 155995543
N-[2-(diethylamino)-2-(4-methylphenyl)ethyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995513
3-[2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide
CID 155992288
1-(14-isoquinolin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl)-2-phenoxyethanone
CID 110069753
2-(2-methylpropanoyl)-N-[2-(4-sulfamoylphenyl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995504
1-(4-methoxyphenyl)-3-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]urea
CID 30373580

Frequently Asked Questions

What is the IUPAC name of 1-[14-(2-methoxypyrimidin-5-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[14-(2-methoxypyrimidin-5-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methylpropan-1-one (CID 155992329) is 1-[14-(2-methoxypyrimidin-5-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[14-(2-methoxypyrimidin-5-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[14-(2-methoxypyrimidin-5-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methylpropan-1-one is COc1ncc(-c2ccc3c(c2)CNCCCCCCCN3C(=O)C(C)C)cn1.
What is the InChIKey of 1-[14-(2-methoxypyrimidin-5-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methylpropan-1-one?
The InChIKey is IERONBNLEYCMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-17(2)22(28)27-12-8-6-4-5-7-11-24-14-19-13-18(9-10-21(19)27)20-15-25-23(29-3)26-16-20/h9-10,13,15-17,24H,4-8,11-12,14H2,1-3H3.
What are the key properties of 1-[14-(2-methoxypyrimidin-5-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methylpropan-1-one?
1-[14-(2-methoxypyrimidin-5-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methylpropan-1-one has a molecular weight of 396.54 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[14-(2-methoxypyrimidin-5-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 155992329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).